(6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H16N2O6S2 — CID 54327427

IUPAC(6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccccc3C(=O)O)[C@@H]2SC1
InChIInChI=1S/C17H16N2O6S2/c1-26-6-8-7-27-15-11(14(21)19(15)12(8)17(24)25)18-13(20)9-4-2-3-5-10(9)16(22)23/h2-5,11,15H,6-7H2,1H3,(H,18,20)(H,22,23)(H,24,25)/t11?,15-/m0/s1
InChIKeySVYKJZUXLOQPIT-MHTVFEQDSA-N
MW408.46 g/mol
LogP1.10
Rot. Bonds6

About (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54327427) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54327427
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Name(6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccccc3C(=O)O)[C@@H]2SC1
InChIInChI=1S/C17H16N2O6S2/c1-26-6-8-7-27-15-11(14(21)19(15)12(8)17(24)25)18-13(20)9-4-2-3-5-10(9)16(22)23/h2-5,11,15H,6-7H2,1H3,(H,18,20)(H,22,23)(H,24,25)/t11?,15-/m0/s1
InChIKeySVYKJZUXLOQPIT-MHTVFEQDSA-N
XLogP1.10
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796693
(6R,7R)-3-(acetyloxymethyl)-7-[(2-fluorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14829540
2-[[(6R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633183
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6S,7S)-7-[(2,4-dimethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56620273
2-[[(6R)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633087
(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54199759
(6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790284
(6S)-3-(methylsulfanylmethyl)-8-oxo-7-[[2-(trifluoromethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54473695
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22810993
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6R,7S)-7-[(4-ethylbenzoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 158341723

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54327427) is (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccccc3C(=O)O)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SVYKJZUXLOQPIT-MHTVFEQDSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c1-26-6-8-7-27-15-11(14(21)19(15)12(8)17(24)25)18-13(20)9-4-2-3-5-10(9)16(22)23/h2-5,11,15H,6-7H2,1H3,(H,18,20)(H,22,23)(H,24,25)/t11?,15-/m0/s1.
What are the key properties of (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(2-carboxybenzoyl)amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54327427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).