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

C22H19ClN2O4S2 — CID 54443950

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

(6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54443950) has the molecular formula C22H19ClN2O4S2 and a molecular weight of 474.99 g/mol. Its IUPAC name is (6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54443950
• Molecular Formula: C22H19ClN2O4S2
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.05
• IUPAC Name: (6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3CCl)CS[C@@H]12
• InChI: InChI=1S/C22H19ClN2O4S2/c23-11-14-8-4-5-9-15(14)31-16-12-30-21-18(20(27)25(21)19(16)22(28)29)24-17(26)10-13-6-2-1-3-7-13/h1-9,18,21H,10-12H2,(H,24,26)(H,28,29)/t18-,21+/m1/s1
• InChIKey: WQDKGCRVDDULSH-NQIIRXRSSA-N
• XLogP: 3.46
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54443950) is (6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3CCl)CS[C@@H]12.

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

The InChIKey is WQDKGCRVDDULSH-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H19ClN2O4S2/c23-11-14-8-4-5-9-15(14)31-16-12-30-21-18(20(27)25(21)19(16)22(28)29)24-17(26)10-13-6-2-1-3-7-13/h1-9,18,21H,10-12H2,(H,24,26)(H,28,29)/t18-,21+/m1/s1.

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

(6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 474.99 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54443950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).