S-Benzothiazol-2-yl (Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)thioacetate

Base Information

• Chemical Name: S-Benzothiazol-2-yl (Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)thioacetate
• CAS No.: 80756-85-0
• Molecular Formula: C13H10N4O2S3
• Molecular Weight: 350.446
• Hs Code.: 2934999090
• European Community (EC) Number: 279-540-6
• UNII: 96SMK1EX8X
• DSSTox Substance ID: DTXSID001335840
• Nikkaji Number: J288.565D,J243.071A
• ChEMBL ID: CHEMBL445426
• Mol file: 80756-85-0.mol

Synonyms:80756-85-0;EINECS 279-540-6;UNII-96SMK1EX8X;S-2-Benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate;96SMK1EX8X;(2-Mercaptobenzothiazolyl)-2-(2-aminothiazol-4-yl)-2-methoxyiminoacetate (syn);S-2-Benzothiazolyl (Z)-2-amino-alpha-(methoxyimino)-4-thiazoleethanethioate;4-Thiazoleethanethioic acid, 2-amino-alpha-(methoxyimino)-, S-2-benzothiazolyl ester, (Z)-;S-Benzothiazol-2-yl (Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)thioacetate;2-(2-Aminothiazol-4-yl)-S-(2-benzothiazoleyl)-(Z)-2-methoxyiminothioacetate;S-2-Benzothiazolyl-2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate, (Z)-;S-(2-Benzothiazolyl) (Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)thioacetate;S-1,3-Benzothiazol-2-yl (2Z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)ethanethioate;S-1,3-Benzothiazol-2-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanethioate;C13H10N4O2S3;MFCD00071547;C13-H10-N4-O2-S3;Ceftriaxone Impurity D;CHEMBL445426;SCHEMBL5450326;(Z)-S-Benzo[d]thiazol-2-yl 2-(2-aminothiazol-4-yl)-2-(methoxyimino)ethanethioate;DTXSID001335840;HMS1608F18;AKOS001606656;AC-7144;S-(1,3-benzothiazol-2-yl) (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioate;CEFTRIAXONE SODIUM IMPURITY D [IP];LS-150989;B3602;CEFTRIAXONE SODIUM IMPURITY D [EP IMPURITY];W-104225;CEFTRIAXONE BENZOTHIAZOLYLOXIME [USP IMPURITY];(Z)-S-2-Benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate;(Z)-S-2-Benzothiazolyl2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate;S-2-Benzothiazolyl2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate;S-Benzothiazol-2-yl (2Z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate;S-Benzothiazol-2-yl-(2Z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate;(2-Aminothiazol-4-yl)(methoxyimino)ethanethioic acid S-(2-benzothiazolyl) ester;(2-Aminothiazol-4-yl)[(Z)-methoxyimino]thioacetic acid S-(2-benzothiazolyl) ester;(Z)-2-(METHOXYIMINO)-2-(2-AMINOTHIAZOL-4-YL)ACETIC ACID S-2-BENZOTHIAZOLE ESTER;2-AMINO-.ALPHA.-(METHOXYIMINO)-4-THIAZOLEETHANETHIOIC ACID S-2-BENZOTHIAZOLYL ESTER;2-Amino-alpha-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester;S-(benzo[d]thiazol-2-yl) (z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)ethanethioate;S-(BENZOTHIAZOL-2-YL) (Z)-(2-AMINOTHIAZOL-4-YL)(METHOXYIMINO)THIOACETATE;S-2-BENZOTHIAZOLYL-2-AMINO-.ALPHA.-(METHOXYIMINO)-4-THIAZOLETHIOLACETATE;S-2-BENZOTHIAZOLYL-2-AMINO-.ALPHA.-(METHOXYIMINO)-4-THIAZOLETHIOLACETATE, (Z)-;S-BENZOTHIAZOL-2-YL 2-(2-AMINOTHIAZOL-4-YL)-2-(SYN-METHOXYIMINO)THIOACETATE;(.ALPHA.Z)-2-AMINO-.ALPHA.-(METHOXYIMINO)-4-THIAZOLEETHANETHIOIC ACID S-2-BENZOTHIAZOLYL ESTER;4-THIAZOLEETHANETHIOIC ACID, 2-AMINO-.ALPHA.-(METHOXYIMINO)-, S-2-BENZOTHIAZOLYL ESTER, (.ALPHA.Z)-

Chemical Property of S-Benzothiazol-2-yl (Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)thioacetate

Chemical Property:

• Appearance/Colour: light yellow powder
• Vapor Pressure: 1.04E-12mmHg at 25°C
• Melting Point: 128-130 °C(lit.)
• Refractive Index: 1.8
• Boiling Point: 563.2 °C at 760 mmHg
• PKA: 1.22±0.10(Predicted)
• Flash Point: 294.4 °C
• PSA: 172.24000
• Density: 1.63 g/cm³
• LogP: 3.58560
• Storage Temp.: Refrigerator, Under Inert Atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 349.99658910
• Heavy Atom Count: 22
• Complexity: 451

Purity/Quality:

99% ^*data from raw suppliers

S-2-Benzothiazolyl-2-amino-α-(methoxyimino)-4-thiazolethiolacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

Useful:

• Canonical SMILES: CON=C(C1=CSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2
• Isomeric SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2
• Uses: S-2-Benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate is used in the synthesis of Cefotaxime and related derivatives, such as: Ceftriaxone (C245000).