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

C33H23Cl3N4O3S2 — CID 19302232

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

N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302232) has the molecular formula C33H23Cl3N4O3S2 and a molecular weight of 694.07 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302232
• Molecular Formula: C33H23Cl3N4O3S2
• Molecular Weight: 694.07 g/mol
• Exact Mass: 692.03
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C33H23Cl3N4O3S2/c34-22-11-9-20(10-12-22)15-28(38-31(42)21-5-2-1-3-6-21)32(43)37-24-7-4-8-25(17-24)44-19-30(41)40-33-39-29(18-45-33)26-14-13-23(35)16-27(26)36/h1-18H,19H2,(H,37,43)(H,38,42)(H,39,40,41)/b28-15-
• InChIKey: ZKDUKYITYFVTIF-MBTHVWNTSA-N
• XLogP: 8.91
• 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	694.07
LogP ≤ 5	8.91
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-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302232) is N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1.

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

The InChIKey is ZKDUKYITYFVTIF-MBTHVWNTSA-N. The full InChI is InChI=1S/C33H23Cl3N4O3S2/c34-22-11-9-20(10-12-22)15-28(38-31(42)21-5-2-1-3-6-21)32(43)37-24-7-4-8-25(17-24)44-19-30(41)40-33-39-29(18-45-33)26-14-13-23(35)16-27(26)36/h1-18H,19H2,(H,37,43)(H,38,42)(H,39,40,41)/b28-15-.

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

N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 694.07 g/mol, XLogP of 8.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).