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

C32H32N4O5S2 — CID 19319645

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

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319645) has the molecular formula C32H32N4O5S2 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-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-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319645
• Molecular Formula: C32H32N4O5S2
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.18
• IUPAC Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-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)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(C)cs1
• InChI: InChI=1S/C32H32N4O5S2/c1-5-28(31(39)36-32-33-20(2)19-42-32)43-25-13-9-12-23(17-25)34-30(38)26(35-29(37)21-10-7-6-8-11-21)16-22-14-15-24(40-3)18-27(22)41-4/h6-19,28H,5H2,1-4H3,(H,34,38)(H,35,37)(H,33,36,39)/b26-16+
• InChIKey: XRPIKEWZLGDSRZ-WGOQTCKBSA-N
• XLogP: 6.39
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	6.39
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-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-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-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319645) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-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-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-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-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-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)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(C)cs1.

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

The InChIKey is XRPIKEWZLGDSRZ-WGOQTCKBSA-N. The full InChI is InChI=1S/C32H32N4O5S2/c1-5-28(31(39)36-32-33-20(2)19-42-32)43-25-13-9-12-23(17-25)34-30(38)26(35-29(37)21-10-7-6-8-11-21)16-22-14-15-24(40-3)18-27(22)41-4/h6-19,28H,5H2,1-4H3,(H,34,38)(H,35,37)(H,33,36,39)/b26-16+.

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

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 616.77 g/mol, XLogP of 6.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).