(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17N5O5S3 — CID 18651947

About (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18651947) has the molecular formula C18H17N5O5S3 and a molecular weight of 479.57 g/mol. Its IUPAC name is (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18651947
• Molecular Formula: C18H17N5O5S3
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.04
• IUPAC Name: (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(SCSc2cn[nH]n2)CS[C@H]2[C@H](NC(=O)C(O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C18H17N5O5S3/c24-14(9-4-2-1-3-5-9)15(25)20-12-16(26)23-13(18(27)28)10(7-29-17(12)23)30-8-31-11-6-19-22-21-11/h1-6,12,14,17,24H,7-8H2,(H,20,25)(H,27,28)(H,19,21,22)/t12-,14?,17+/m1/s1
• InChIKey: FMIMBKGFTUSEMH-YTQWVHSASA-N
• XLogP: 1.02
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18651947) is (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(SCSc2cn[nH]n2)CS[C@H]2[C@H](NC(=O)C(O)c3ccccc3)C(=O)N12.

What is the InChIKey of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FMIMBKGFTUSEMH-YTQWVHSASA-N. The full InChI is InChI=1S/C18H17N5O5S3/c24-14(9-4-2-1-3-5-9)15(25)20-12-16(26)23-13(18(27)28)10(7-29-17(12)23)30-8-31-11-6-19-22-21-11/h1-6,12,14,17,24H,7-8H2,(H,20,25)(H,27,28)(H,19,21,22)/t12-,14?,17+/m1/s1.

What are the key properties of (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 479.57 g/mol, XLogP of 1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18651947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).