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

C21H19N4O4S2+ — CID 88799976

IUPAC3-[(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
SMILESCc1ccc(SN=C2C(=O)N3C(C(=O)O)=C(C[n+]4ccc(C(N)=O)cc4)CSC23)cc1
InChIInChI=1S/C21H18N4O4S2/c1-12-2-4-15(5-3-12)31-23-16-19(27)25-17(21(28)29)14(11-30-20(16)25)10-24-8-6-13(7-9-24)18(22)26/h2-9,20H,10-11H2,1H3,(H2-,22,26,28,29)/p+1
InChIKeyIOBOYQXYSMRWBS-UHFFFAOYSA-O
MW455.54 g/mol
LogP1.78
Rot. Bonds6

About 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

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 (PubChem CID 88799976) has the molecular formula C21H19N4O4S2+ and a molecular weight of 455.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID88799976
Molecular FormulaC21H19N4O4S2+
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC Name3-[(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
SMILESCc1ccc(SN=C2C(=O)N3C(C(=O)O)=C(C[n+]4ccc(C(N)=O)cc4)CSC23)cc1
InChIInChI=1S/C21H18N4O4S2/c1-12-2-4-15(5-3-12)31-23-16-19(27)25-17(21(28)29)14(11-30-20(16)25)10-24-8-6-13(7-9-24)18(22)26/h2-9,20H,10-11H2,1H3,(H2-,22,26,28,29)/p+1
InChIKeyIOBOYQXYSMRWBS-UHFFFAOYSA-O
XLogP1.78
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(SN=C2C(=O)N3C(C(=O)O)=C(C[n+]4ccc(C(N)=O)cc4)CSC23)cc1.
What is the InChIKey of 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?
The InChIKey is IOBOYQXYSMRWBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N4O4S2/c1-12-2-4-15(5-3-12)31-23-16-19(27)25-17(21(28)29)14(11-30-20(16)25)10-24-8-6-13(7-9-24)18(22)26/h2-9,20H,10-11H2,1H3,(H2-,22,26,28,29)/p+1.
What are the key properties of 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?
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 has a molecular weight of 455.54 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88799976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).