N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H26Cl2N4O3S2 — CID 19713785

About N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713785) has the molecular formula C34H26Cl2N4O3S2 and a molecular weight of 673.65 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19713785
• Molecular Formula: C34H26Cl2N4O3S2
• Molecular Weight: 673.65 g/mol
• Exact Mass: 672.08
• IUPAC Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)c2ccccc2)n1
• InChI: InChI=1S/C34H26Cl2N4O3S2/c1-21-20-44-34(37-21)40-33(43)30(22-9-4-2-5-10-22)45-26-17-15-25(16-18-26)38-32(42)28(19-24-13-8-14-27(35)29(24)36)39-31(41)23-11-6-3-7-12-23/h2-20,30H,1H3,(H,38,42)(H,39,41)(H,37,40,43)/b28-19-
• InChIKey: FBLUSQITIVMXFH-USHMODERSA-N
• XLogP: 8.64
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.65
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19713785) is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)c2ccccc2)n1.

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

The InChIKey is FBLUSQITIVMXFH-USHMODERSA-N. The full InChI is InChI=1S/C34H26Cl2N4O3S2/c1-21-20-44-34(37-21)40-33(43)30(22-9-4-2-5-10-22)45-26-17-15-25(16-18-26)38-32(42)28(19-24-13-8-14-27(35)29(24)36)39-31(41)23-11-6-3-7-12-23/h2-20,30H,1H3,(H,38,42)(H,39,41)(H,37,40,43)/b28-19-.

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

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 673.65 g/mol, XLogP of 8.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).