N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H34N4O5S2 — CID 19319709

About N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319709) has the molecular formula C36H34N4O5S2 and a molecular weight of 666.83 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319709
• Molecular Formula: C36H34N4O5S2
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.20
• IUPAC Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)ccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccc(C)cc2s1
• InChI: InChI=1S/C36H34N4O5S2/c1-5-31(35(43)40-36-39-28-16-14-22(2)18-32(28)47-36)46-27-13-9-12-25(21-27)37-34(42)29(38-33(41)23-10-7-6-8-11-23)20-24-19-26(44-3)15-17-30(24)45-4/h6-21,31H,5H2,1-4H3,(H,37,42)(H,38,41)(H,39,40,43)/b29-20+
• InChIKey: XGCHIOROWPGOFR-ZTKZIYFRSA-N
• XLogP: 7.54
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	7.54
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-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319709) is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)ccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccc(C)cc2s1.

What is the InChIKey of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XGCHIOROWPGOFR-ZTKZIYFRSA-N. The full InChI is InChI=1S/C36H34N4O5S2/c1-5-31(35(43)40-36-39-28-16-14-22(2)18-32(28)47-36)46-27-13-9-12-25(21-27)37-34(42)29(38-33(41)23-10-7-6-8-11-23)20-24-19-26(44-3)15-17-30(24)45-4/h6-21,31H,5H2,1-4H3,(H,37,42)(H,38,41)(H,39,40,43)/b29-20+.

What are the key properties of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 666.83 g/mol, XLogP of 7.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).