(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54042166) has the molecular formula C20H22N6O4S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	54042166
Molecular Formula	C20H22N6O4S2
Molecular Weight	474.57 g/mol
Exact Mass	474.11
IUPAC Name	(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4N)[C@@H]3SC2)n1C
InChI	InChI=1S/C20H22N6O4S2/c1-10-23-24-20(25(10)2)32-9-12-8-31-18-15(17(28)26(18)16(12)19(29)30)22-14(27)7-11-5-3-4-6-13(11)21/h3-6,15,18H,7-9,21H2,1-2H3,(H,22,27)(H,29,30)/t15?,18-/m0/s1
InChIKey	LNCWEDNUEXVQJS-PKHIMPSTSA-N
XLogP	0.78
TPSA	143.44 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54042166) is (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4N)[C@@H]3SC2)n1C.

What is the InChIKey of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LNCWEDNUEXVQJS-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H22N6O4S2/c1-10-23-24-20(25(10)2)32-9-12-8-31-18-15(17(28)26(18)16(12)19(29)30)22-14(27)7-11-5-3-4-6-13(11)21/h3-6,15,18H,7-9,21H2,1-2H3,(H,22,27)(H,29,30)/t15?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 474.57 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-aminophenyl)acetyl]amino]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54042166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).