N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H26Cl2FN3O3S — CID 19310723

About N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310723) has the molecular formula C36H26Cl2FN3O3S and a molecular weight of 670.59 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19310723
• Molecular Formula: C36H26Cl2FN3O3S
• Molecular Weight: 670.59 g/mol
• Exact Mass: 669.11
• IUPAC Name: N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)c1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H26Cl2FN3O3S/c37-30-19-18-28(22-31(30)38)41-36(45)33(24-8-3-1-4-9-24)46-29-13-7-12-27(21-29)40-35(44)32(20-23-14-16-26(39)17-15-23)42-34(43)25-10-5-2-6-11-25/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-20-
• InChIKey: IGLWVWSIFLFOFX-RGXNXFOYSA-N
• XLogP: 9.01
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.59
LogP ≤ 5	9.01
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-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19310723) is N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)c1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1.

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

The InChIKey is IGLWVWSIFLFOFX-RGXNXFOYSA-N. The full InChI is InChI=1S/C36H26Cl2FN3O3S/c37-30-19-18-28(22-31(30)38)41-36(45)33(24-8-3-1-4-9-24)46-29-13-7-12-27(21-29)40-35(44)32(20-23-14-16-26(39)17-15-23)42-34(43)25-10-5-2-6-11-25/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-20-.

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

N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 670.59 g/mol, XLogP of 9.01, 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-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).