(6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H15N7O5S3 — CID 88785246

About (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88785246) has the molecular formula C16H15N7O5S3 and a molecular weight of 481.54 g/mol. Its IUPAC name is (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88785246
• Molecular Formula: C16H15N7O5S3
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.03
• IUPAC Name: (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3cccs3)[C@@H]2SC1
• InChI: InChI=1S/C16H15N7O5S3/c1-6(31-16-18-21-22-19-16)7-5-30-14-10(13(25)23(14)11(7)15(26)27)17-12(24)9(20-28)8-3-2-4-29-8/h2-4,6,10,14,28H,5H2,1H3,(H,17,24)(H,26,27)(H,18,19,21,22)/t6?,10-,14+/m1/s1
• InChIKey: XDFHPPYUHURVBL-PSGDUOIOSA-N
• XLogP: 0.36
• TPSA: 173.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88785246) is (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3cccs3)[C@@H]2SC1.

What is the InChIKey of (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XDFHPPYUHURVBL-PSGDUOIOSA-N. The full InChI is InChI=1S/C16H15N7O5S3/c1-6(31-16-18-21-22-19-16)7-5-30-14-10(13(25)23(14)11(7)15(26)27)17-12(24)9(20-28)8-3-2-4-29-8/h2-4,6,10,14,28H,5H2,1H3,(H,17,24)(H,26,27)(H,18,19,21,22)/t6?,10-,14+/m1/s1.

What are the key properties of (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 481.54 g/mol, XLogP of 0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88785246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).