benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H28N4O4S3 — CID 22392871

About benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22392871) has the molecular formula C36H28N4O4S3 and a molecular weight of 676.85 g/mol. Its IUPAC name is benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22392871
• Molecular Formula: C36H28N4O4S3
• Molecular Weight: 676.85 g/mol
• Exact Mass: 676.13
• IUPAC Name: benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3nc(-c4ccncc4)cs3)CSC12
• InChI: InChI=1S/C36H28N4O4S3/c41-29(20-23-10-4-1-5-11-23)39-30-33(42)40-31(35(43)44-32(25-12-6-2-7-13-25)26-14-8-3-9-15-26)28(22-45-34(30)40)47-36-38-27(21-46-36)24-16-18-37-19-17-24/h1-19,21,30,32,34H,20,22H2,(H,39,41)
• InChIKey: VXJFBSXELWIKCO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.85
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22392871) is benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Sc3nc(-c4ccncc4)cs3)CSC12.

What is the InChIKey of benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is VXJFBSXELWIKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O4S3/c41-29(20-23-10-4-1-5-11-23)39-30-33(42)40-31(35(43)44-32(25-12-6-2-7-13-25)26-14-8-3-9-15-26)28(22-45-34(30)40)47-36-38-27(21-46-36)24-16-18-37-19-17-24/h1-19,21,30,32,34H,20,22H2,(H,39,41).

What are the key properties of benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 676.85 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22392871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).