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

C38H36N4O5S2 — CID 19302838

About N-[(E)-1-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 19302838) has the molecular formula C38H36N4O5S2 and a molecular weight of 692.86 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 19302838
• Molecular Formula: C38H36N4O5S2
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.21
• IUPAC Name: N-[(E)-1-(3,4-dimethoxyphenyl)-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\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1
• InChI: InChI=1S/C38H36N4O5S2/c1-5-34(37(45)42-38-41-31(23-48-38)26-17-14-24(2)15-18-26)49-29-13-9-12-28(22-29)39-36(44)30(40-35(43)27-10-7-6-8-11-27)20-25-16-19-32(46-3)33(21-25)47-4/h6-23,34H,5H2,1-4H3,(H,39,44)(H,40,43)(H,41,42,45)/b30-20+
• InChIKey: VAADVABXYZRFES-TWKHWXDSSA-N
• XLogP: 8.05
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 19302838) is N-[(E)-1-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccc(C)cc2)cs1.

What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-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 VAADVABXYZRFES-TWKHWXDSSA-N. The full InChI is InChI=1S/C38H36N4O5S2/c1-5-34(37(45)42-38-41-31(23-48-38)26-17-14-24(2)15-18-26)49-29-13-9-12-28(22-29)39-36(44)30(40-35(43)27-10-7-6-8-11-27)20-25-16-19-32(46-3)33(21-25)47-4/h6-23,34H,5H2,1-4H3,(H,39,44)(H,40,43)(H,41,42,45)/b30-20+.

What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 692.86 g/mol, XLogP of 8.05, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3,4-dimethoxyphenyl)-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 19302838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).