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

C14H12N2O5S — CID 54066395

IUPAC(6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCS[C@H]2C(NC(=O)c3cccc(O)c3)C(=O)N12
InChIInChI=1S/C14H12N2O5S/c17-8-3-1-2-7(6-8)11(18)15-10-12(19)16-9(14(20)21)4-5-22-13(10)16/h1-4,6,10,13,17H,5H2,(H,15,18)(H,20,21)/t10?,13-/m0/s1
InChIKeyMDHIMTRNKGVPDP-HQVZTVAUSA-N
MW320.33 g/mol
LogP0.37
Rot. Bonds3

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

(6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54066395) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is (6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54066395
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name(6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCS[C@H]2C(NC(=O)c3cccc(O)c3)C(=O)N12
InChIInChI=1S/C14H12N2O5S/c17-8-3-1-2-7(6-8)11(18)15-10-12(19)16-9(14(20)21)4-5-22-13(10)16/h1-4,6,10,13,17H,5H2,(H,15,18)(H,20,21)/t10?,13-/m0/s1
InChIKeyMDHIMTRNKGVPDP-HQVZTVAUSA-N
XLogP0.37
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S)-7-[(3-hydroxybenzoyl)amino]-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

(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504374
(6S,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825567
(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88644021
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12941983
(6R,7R)-3-(acetyloxymethyl)-7-[(3-methoxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 40652072
(6R)-7-[[2-[2-(acetyloxymethoxycarbonyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70537341
(6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88747307
(6S)-7-[[2-amino-2-(1,3-thiazol-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22818998
acetyloxymethyl (6R)-7-[[2-(2,5-dihydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70437999
(6S)-7-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88611533
(6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88630091

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54066395) is (6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=CCS[C@H]2C(NC(=O)c3cccc(O)c3)C(=O)N12.
What is the InChIKey of (6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MDHIMTRNKGVPDP-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H12N2O5S/c17-8-3-1-2-7(6-8)11(18)15-10-12(19)16-9(14(20)21)4-5-22-13(10)16/h1-4,6,10,13,17H,5H2,(H,15,18)(H,20,21)/t10?,13-/m0/s1.
What are the key properties of (6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 320.33 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(3-hydroxybenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54066395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).