benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate

C33H25Cl3N4O6S3 — CID 86739902

About benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate

benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate (PubChem CID 86739902) has the molecular formula C33H25Cl3N4O6S3 and a molecular weight of 776.14 g/mol. Its IUPAC name is benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate
• PubChem CID: 86739902
• Molecular Formula: C33H25Cl3N4O6S3
• Molecular Weight: 776.14 g/mol
• Exact Mass: 774.00
• IUPAC Name: benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate
• SMILES: O=C(CC(=O)OC(c1ccccc1)c1ccccc1)NC1=C(c2cnc(NC(=O)CCl)s2)CS(=O)C2C(Sc3ccc(Cl)c(Cl)c3)C(=O)N12
• InChI: InChI=1S/C33H25Cl3N4O6S3/c34-15-26(42)39-33-37-16-24(48-33)21-17-49(45)32-29(47-20-11-12-22(35)23(36)13-20)31(44)40(32)30(21)38-25(41)14-27(43)46-28(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,16,28-29,32H,14-15,17H2,(H,38,41)(H,37,39,42)
• InChIKey: LJHLYXQCXWMANA-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.14
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate?

The IUPAC name of benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate (CID 86739902) is benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate.

What is the SMILES notation for benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate?

The canonical SMILES for benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate is O=C(CC(=O)OC(c1ccccc1)c1ccccc1)NC1=C(c2cnc(NC(=O)CCl)s2)CS(=O)C2C(Sc3ccc(Cl)c(Cl)c3)C(=O)N12.

What is the InChIKey of benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate?

The InChIKey is LJHLYXQCXWMANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Cl3N4O6S3/c34-15-26(42)39-33-37-16-24(48-33)21-17-49(45)32-29(47-20-11-12-22(35)23(36)13-20)31(44)40(32)30(21)38-25(41)14-27(43)46-28(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13,16,28-29,32H,14-15,17H2,(H,38,41)(H,37,39,42).

What are the key properties of benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate?

benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate has a molecular weight of 776.14 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-[[3-[2-[(2-chloroacetyl)amino]-1,3-thiazol-5-yl]-7-(3,4-dichlorophenyl)sulfanyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 86739902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).