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'}

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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).