N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H32N4O5S2 — CID 22191916

About N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191916) has the molecular formula C36H32N4O5S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191916
• Molecular Formula: C36H32N4O5S2
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.18
• IUPAC Name: N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)cc2)cc1OC
• InChI: InChI=1S/C36H32N4O5S2/c1-23-33(25-10-6-4-7-11-25)40-36(47-23)39-32(41)22-46-28-17-15-27(16-18-28)37-35(43)29(38-34(42)26-12-8-5-9-13-26)20-24-14-19-30(44-2)31(21-24)45-3/h4-21H,22H2,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b29-20-
• InChIKey: NZOCPHPYQDHYHA-BRPDVVIDSA-N
• XLogP: 7.28
• 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	664.81
LogP ≤ 5	7.28
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-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191916) is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)cc2)cc1OC.

What is the InChIKey of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NZOCPHPYQDHYHA-BRPDVVIDSA-N. The full InChI is InChI=1S/C36H32N4O5S2/c1-23-33(25-10-6-4-7-11-25)40-36(47-23)39-32(41)22-46-28-17-15-27(16-18-28)37-35(43)29(38-34(42)26-12-8-5-9-13-26)20-24-14-19-30(44-2)31(21-24)45-3/h4-21H,22H2,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b29-20-.

What are the key properties of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 664.81 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).