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

C35H27BrCl2N4O3S2 — CID 19304482

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

N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304482) has the molecular formula C35H27BrCl2N4O3S2 and a molecular weight of 766.57 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304482
• Molecular Formula: C35H27BrCl2N4O3S2
• Molecular Weight: 766.57 g/mol
• Exact Mass: 764.01
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C35H27BrCl2N4O3S2/c1-2-31(34(45)42-35-41-30(20-46-35)27-15-14-24(37)18-28(27)38)47-26-13-7-12-25(19-26)39-33(44)29(17-21-8-6-11-23(36)16-21)40-32(43)22-9-4-3-5-10-22/h3-20,31H,2H2,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b29-17+
• InChIKey: IJGFGUUHNBAPDO-STBIYBPSSA-N
• XLogP: 9.80
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.57
LogP ≤ 5	9.80
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-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19304482) is N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1.

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

The InChIKey is IJGFGUUHNBAPDO-STBIYBPSSA-N. The full InChI is InChI=1S/C35H27BrCl2N4O3S2/c1-2-31(34(45)42-35-41-30(20-46-35)27-15-14-24(37)18-28(27)38)47-26-13-7-12-25(19-26)39-33(44)29(17-21-8-6-11-23(36)16-21)40-32(43)22-9-4-3-5-10-22/h3-20,31H,2H2,1H3,(H,39,44)(H,40,43)(H,41,42,45)/b29-17+.

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

N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 766.57 g/mol, XLogP of 9.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).