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

C37H34N4O4S2 — CID 19304131

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

N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19304131) has the molecular formula C37H34N4O4S2 and a molecular weight of 662.84 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19304131
• Molecular Formula: C37H34N4O4S2
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.20
• IUPAC Name: N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(C)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
• InChI: InChI=1S/C37H34N4O4S2/c1-4-33(36(44)41-37-40-32(23-46-37)26-16-18-29(45-3)19-17-26)47-30-15-9-14-28(22-30)38-35(43)31(21-25-11-8-10-24(2)20-25)39-34(42)27-12-6-5-7-13-27/h5-23,33H,4H2,1-3H3,(H,38,43)(H,39,42)(H,40,41,44)/b31-21+
• InChIKey: JFXPTAJNFOSTNM-NJZRLIGZSA-N
• XLogP: 8.05
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19304131) is N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(C)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1.

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

The InChIKey is JFXPTAJNFOSTNM-NJZRLIGZSA-N. The full InChI is InChI=1S/C37H34N4O4S2/c1-4-33(36(44)41-37-40-32(23-46-37)26-16-18-29(45-3)19-17-26)47-30-15-9-14-28(22-30)38-35(43)31(21-25-11-8-10-24(2)20-25)39-34(42)27-12-6-5-7-13-27/h5-23,33H,4H2,1-3H3,(H,38,43)(H,39,42)(H,40,41,44)/b31-21+.

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

N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 662.84 g/mol, XLogP of 8.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).