benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H25N3O4S4 — CID 70485941

About benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70485941) has the molecular formula C30H25N3O4S4 and a molecular weight of 619.82 g/mol. Its IUPAC name is benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70485941
• Molecular Formula: C30H25N3O4S4
• Molecular Weight: 619.82 g/mol
• Exact Mass: 619.07
• IUPAC Name: benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CSc1ncc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N(C(C)=O)c4cccs4)C3SC2)s1
• InChI: InChI=1S/C30H25N3O4S4/c1-18(34)32(23-14-9-15-39-23)25-27(35)33-24(21(17-40-28(25)33)22-16-31-30(38-2)41-22)29(36)37-26(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-16,25-26,28H,17H2,1-2H3
• InChIKey: KAKWRUHPHJXTMJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 79.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.82
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70485941) is benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CSc1ncc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(N(C(C)=O)c4cccs4)C3SC2)s1.

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

The InChIKey is KAKWRUHPHJXTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S4/c1-18(34)32(23-14-9-15-39-23)25-27(35)33-24(21(17-40-28(25)33)22-16-31-30(38-2)41-22)29(36)37-26(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-16,25-26,28H,17H2,1-2H3.

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

benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 619.82 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 7-[acetyl(thiophen-2-yl)amino]-3-(2-methylsulfanyl-1,3-thiazol-5-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70485941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).