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35565-06-1

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Basic Information
CAS No.: 35565-06-1
Name: (6R-cis)-3-(acetoxymethyl)-7-methoxy-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Article Data: 8
Molecular Structure:
Molecular Structure of 35565-06-1 ((6R-cis)-3-(acetoxymethyl)-7-methoxy-8-oxo-7-(2-thienylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid)
Formula: C17H18N2O7S2
Molecular Weight: 426.471
Synonyms: 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-,(6R-cis)- (9CI);7a-Methoxycephalothin;
EINECS: 252-620-8
Density: 1.55 g/cm3
Boiling Point: 753.5 °C at 760 mmHg
Flash Point: 409.5 °C
PSA: 179.27000
LogP: 1.34460
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Specification

This chemical is called 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-,(6R,7S)-, and its CAS registry number is 35565-06-1. With the molecular formula of C17H18N2O7S2, its molecular weight is 426.46.

Other characteristics of the 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-,(6R,7S)- can be summarised as followings: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 9; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 175.78 Å2; (11)Index of Refraction: 1.66; (12)Molar Refractivity: 101.47 cm3; (13)Molar Volume: 274.7 cm3; (14)Polarizability: 40.22×10-24cm3; (15)Surface Tension: 75.6 dyne/cm; (16)Density: 1.55 g/cm3; (17)Flash Point: 409.5 °C; (18)Enthalpy of Vaporization: 115.22 kJ/mol; (19)Boiling Point: 753.5 °C at 760 mmHg; (20)Vapour Pressure: 7.41E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C3N1/C(=C(\CS[C@H]1[C@@]3(OC)NC(=O)Cc2cccs2)COC(C)=O)C(O)=O
2.InChI: InChI=1/C17H18N2O7S2/c1-9(20)26-7-10-8-28-16-17(25-2,15(24)19(16)13(10)14(22)23)18-12(21)6-11-4-3-5-27-11/h3-5,16H,6-8H2,1-2H3,(H,18,21)(H,22,23)/t16-,17+/m0/s1
3.InChIKey: QLTVFUALEDMAKL-DLBZAZTEBN