3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H14N2O3S2 — CID 54323488

IUPAC3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(=NSc3ccc(C)cc3)C2SC1
InChIInChI=1S/C15H14N2O3S2/c1-8-3-5-10(6-4-8)22-16-11-13(18)17-12(15(19)20)9(2)7-21-14(11)17/h3-6,14H,7H2,1-2H3,(H,19,20)
InChIKeySTGYRTHHXLYGGC-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.72
Rot. Bonds3

About 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54323488) has the molecular formula C15H14N2O3S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54323488
Molecular FormulaC15H14N2O3S2
Molecular Weight334.42 g/mol
Exact Mass334.04
IUPAC Name3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(=NSc3ccc(C)cc3)C2SC1
InChIInChI=1S/C15H14N2O3S2/c1-8-3-5-10(6-4-8)22-16-11-13(18)17-12(15(19)20)9(2)7-21-14(11)17/h3-6,14H,7H2,1-2H3,(H,19,20)
InChIKeySTGYRTHHXLYGGC-UHFFFAOYSA-N
XLogP2.72
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-7-(4-methylphenyl)sulfanylimino-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

3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88799976
(6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70463539
3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate
CID 141132897
17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid
CID 173450919
(6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 173424413
(6S)-3-methyl-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88669226
tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56641345
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6S)-3-methyl-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56606027
(6R,7R)-3-methyl-8-oxo-7-propan-2-yloxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131873008
(6S)-7-amino-7-tert-butyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22837335
(6R,7S)-7-[acetyl(phenoxy)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135856011

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54323488) is 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(=NSc3ccc(C)cc3)C2SC1.
What is the InChIKey of 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is STGYRTHHXLYGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S2/c1-8-3-5-10(6-4-8)22-16-11-13(18)17-12(15(19)20)9(2)7-21-14(11)17/h3-6,14H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54323488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).