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

C36H31ClN4O3S2 — CID 19302118

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302118) has the molecular formula C36H31ClN4O3S2 and a molecular weight of 667.26 g/mol. Its IUPAC name is N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-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-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302118
• Molecular Formula: C36H31ClN4O3S2
• Molecular Weight: 667.26 g/mol
• Exact Mass: 666.15
• IUPAC Name: N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-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\c2ccccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
• InChI: InChI=1S/C36H31ClN4O3S2/c1-3-32(35(44)41-36-40-31(22-45-36)24-18-16-23(2)17-19-24)46-28-14-9-13-27(21-28)38-34(43)30(20-26-12-7-8-15-29(26)37)39-33(42)25-10-5-4-6-11-25/h4-22,32H,3H2,1-2H3,(H,38,43)(H,39,42)(H,40,41,44)/b30-20+
• InChIKey: DHIBABMHMQSHHJ-TWKHWXDSSA-N
• XLogP: 8.69
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.26
LogP ≤ 5	8.69
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-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-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-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302118) is N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-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-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-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-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-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\c2ccccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1.

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

The InChIKey is DHIBABMHMQSHHJ-TWKHWXDSSA-N. The full InChI is InChI=1S/C36H31ClN4O3S2/c1-3-32(35(44)41-36-40-31(22-45-36)24-18-16-23(2)17-19-24)46-28-14-9-13-27(21-28)38-34(43)30(20-26-12-7-8-15-29(26)37)39-33(42)25-10-5-4-6-11-25/h4-22,32H,3H2,1-2H3,(H,38,43)(H,39,42)(H,40,41,44)/b30-20+.

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

N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 667.26 g/mol, XLogP of 8.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chlorophenyl)-3-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).