N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H24Cl4N4O3S2 — CID 19302431

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

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302431) has the molecular formula C34H24Cl4N4O3S2 and a molecular weight of 742.54 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302431
• Molecular Formula: C34H24Cl4N4O3S2
• Molecular Weight: 742.54 g/mol
• Exact Mass: 740.00
• IUPAC Name: N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C34H24Cl4N4O3S2/c1-19(31(43)42-34-41-30(18-46-34)22-11-13-26(36)28(38)14-22)47-25-9-5-8-24(17-25)39-33(45)29(15-21-10-12-23(35)16-27(21)37)40-32(44)20-6-3-2-4-7-20/h2-19H,1H3,(H,39,45)(H,40,44)(H,41,42,43)/b29-15+
• InChIKey: HMTJDJZTURYJOI-WKULSOCRSA-N
• XLogP: 9.95
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.54
LogP ≤ 5	9.95
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-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302431) is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.

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

The InChIKey is HMTJDJZTURYJOI-WKULSOCRSA-N. The full InChI is InChI=1S/C34H24Cl4N4O3S2/c1-19(31(43)42-34-41-30(18-46-34)22-11-13-26(36)28(38)14-22)47-25-9-5-8-24(17-25)39-33(45)29(15-21-10-12-23(35)16-27(21)37)40-32(44)20-6-3-2-4-7-20/h2-19H,1H3,(H,39,45)(H,40,44)(H,41,42,43)/b29-15+.

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

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 742.54 g/mol, XLogP of 9.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).