(6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H11ClN2O5S — CID 170454852

About (6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 170454852) has the molecular formula C15H11ClN2O5S and a molecular weight of 366.78 g/mol. Its IUPAC name is (6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 170454852
• Molecular Formula: C15H11ClN2O5S
• Molecular Weight: 366.78 g/mol
• Exact Mass: 366.01
• IUPAC Name: (6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)C(=O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C15H11ClN2O5S/c16-8-6-24-14-9(13(21)18(14)10(8)15(22)23)17-12(20)11(19)7-4-2-1-3-5-7/h1-5,9,14H,6H2,(H,17,20)(H,22,23)/t9-,14-/m1/s1
• InChIKey: IYZNKBRNZMIGLE-YMTOWFKASA-N
• XLogP: 0.80
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.78
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 170454852) is (6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

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

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

The InChIKey is IYZNKBRNZMIGLE-YMTOWFKASA-N. The full InChI is InChI=1S/C15H11ClN2O5S/c16-8-6-24-14-9(13(21)18(14)10(8)15(22)23)17-12(20)11(19)7-4-2-1-3-5-7/h1-5,9,14H,6H2,(H,17,20)(H,22,23)/t9-,14-/m1/s1.

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

(6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 366.78 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 170454852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).