(6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N5O6S3 — CID 54179708

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

(6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54179708) has the molecular formula C19H19N5O6S3 and a molecular weight of 509.59 g/mol. Its IUPAC name is (6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54179708
• Molecular Formula: C19H19N5O6S3
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.05
• IUPAC Name: (6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)CCc1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@@H]3SC2)n[nH]1
• InChI: InChI=1S/C19H19N5O6S3/c25-12(6-10-2-1-5-31-10)21-14-16(28)24-15(18(29)30)9(7-32-17(14)24)8-33-19-20-11(22-23-19)3-4-13(26)27/h1-2,5,14,17H,3-4,6-8H2,(H,21,25)(H,26,27)(H,29,30)(H,20,22,23)/t14?,17-/m0/s1
• InChIKey: PAYADWGIQOOMSY-JRZJBTRGSA-N
• XLogP: 0.96
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54179708) is (6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)CCc1nc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@@H]3SC2)n[nH]1.

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

The InChIKey is PAYADWGIQOOMSY-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H19N5O6S3/c25-12(6-10-2-1-5-31-10)21-14-16(28)24-15(18(29)30)9(7-32-17(14)24)8-33-19-20-11(22-23-19)3-4-13(26)27/h1-2,5,14,17H,3-4,6-8H2,(H,21,25)(H,26,27)(H,29,30)(H,20,22,23)/t14?,17-/m0/s1.

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

(6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 509.59 g/mol, XLogP of 0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[5-(2-carboxyethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54179708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).