N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H27Cl2N3O3S — CID 19306105

About N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306105) has the molecular formula C36H27Cl2N3O3S and a molecular weight of 652.60 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306105
• Molecular Formula: C36H27Cl2N3O3S
• Molecular Weight: 652.60 g/mol
• Exact Mass: 651.12
• IUPAC Name: N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)c1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H27Cl2N3O3S/c37-27-20-18-24(19-21-27)22-32(41-34(42)26-12-5-2-6-13-26)35(43)39-28-14-9-15-29(23-28)45-33(25-10-3-1-4-11-25)36(44)40-31-17-8-7-16-30(31)38/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-22-
• InChIKey: MBDFDZCYBQRTSP-JDCMOKTRSA-N
• XLogP: 8.88
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306105) is N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)c1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MBDFDZCYBQRTSP-JDCMOKTRSA-N. The full InChI is InChI=1S/C36H27Cl2N3O3S/c37-27-20-18-24(19-21-27)22-32(41-34(42)26-12-5-2-6-13-26)35(43)39-28-14-9-15-29(23-28)45-33(25-10-3-1-4-11-25)36(44)40-31-17-8-7-16-30(31)38/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-22-.

What are the key properties of N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 652.60 g/mol, XLogP of 8.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).