N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C34H25Cl2N3O4S — CID 19311010

About N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311010) has the molecular formula C34H25Cl2N3O4S and a molecular weight of 642.56 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311010
• Molecular Formula: C34H25Cl2N3O4S
• Molecular Weight: 642.56 g/mol
• Exact Mass: 641.09
• IUPAC Name: N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2)c1)/C(=C/c1ccco1)NC(=O)c1ccccc1
• InChI: InChI=1S/C34H25Cl2N3O4S/c35-24-16-17-28(36)29(19-24)38-34(42)31(22-9-3-1-4-10-22)44-27-15-7-13-25(20-27)37-33(41)30(21-26-14-8-18-43-26)39-32(40)23-11-5-2-6-12-23/h1-21,31H,(H,37,41)(H,38,42)(H,39,40)/b30-21-
• InChIKey: FLAVFVOZHGKCKG-OFWBYEQRSA-N
• XLogP: 8.47
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.56
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19311010) is N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2)c1)/C(=C/c1ccco1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FLAVFVOZHGKCKG-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H25Cl2N3O4S/c35-24-16-17-28(36)29(19-24)38-34(42)31(22-9-3-1-4-10-22)44-27-15-7-13-25(20-27)37-33(41)30(21-26-14-8-18-43-26)39-32(40)23-11-5-2-6-12-23/h1-21,31H,(H,37,41)(H,38,42)(H,39,40)/b30-21-.

What are the key properties of N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 642.56 g/mol, XLogP of 8.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).