2-(1,3-Benzothiazol-2-yl)-3-(4-carboxy-2-methoxyphenyl)-5-{4-[(2-sulfoethyl)carbamoyl]phenyl}-2,3-dihydro-1H-tetrazol-1-ium

Base Information

• Chemical Name: 2-(1,3-Benzothiazol-2-yl)-3-(4-carboxy-2-methoxyphenyl)-5-{4-[(2-sulfoethyl)carbamoyl]phenyl}-2,3-dihydro-1H-tetrazol-1-ium
• CAS No.: 178925-54-7
• Molecular Formula: C25H20 N6 O7 S2
• Molecular Weight: 583.62
• DSSTox Substance ID: DTXSID60703106
• Mol file: 178925-54-7.mol

Synonyms:178925-54-7;2-(1,3-Benzothiazol-2-yl)-3-(4-carboxy-2-methoxyphenyl)-5-{4-[(2-sulfoethyl)carbamoyl]phenyl}-2,3-dihydro-1H-tetrazol-1-ium;2H-Tetrazolium, 2-(2-benzothiazolyl)-3-(4-carboxy-2-methoxyphenyl)-5-[4-[[(2-sulfoethyl)amino]carbonyl]phenyl]-, inner salt;DTXSID60703106;A812407;4-[2-(1,3-benzothiazol-2-yl)-5-[4-(2-sulfoethylcarbamoyl)phenyl]-1H-1,2,3,4-tetrazol-1-ium-3-yl]-3-methoxy-benzoic acid;4-[2-(1,3-benzothiazol-2-yl)-5-[4-[oxo-(2-sulfoethylamino)methyl]phenyl]-1H-tetrazol-1-ium-3-yl]-3-methoxybenzoic acid

Chemical Property of 2-(1,3-Benzothiazol-2-yl)-3-(4-carboxy-2-methoxyphenyl)-5-{4-[(2-sulfoethyl)carbamoyl]phenyl}-2,3-dihydro-1H-tetrazol-1-ium

Chemical Property:

• PSA: 216.93000
• LogP: 3.27420
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 583.10696444
• Heavy Atom Count: 40
• Complexity: 1060

Purity/Quality:

99% ^*data from raw suppliers

2-BENZOTHIAZOLYL-3-(4-CARBOXY-2-METHOXYPHENYL)-5-(4-(2-SULFOETHYLCARBAMOYL)PHENYL)-2H-TETRAZOLIUM 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C(=O)O)N2N=C([NH2+]N2C3=NC4=CC=CC=C4S3)C5=CC=C(C=C5)C(=O)NCCS(=O)(=O)O