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

C36H32N4O4S2 — CID 22192920

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

N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22192920) has the molecular formula C36H32N4O4S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22192920
• Molecular Formula: C36H32N4O4S2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.19
• IUPAC Name: N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccc(C)cc4)NC(=O)c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C36H32N4O4S2/c1-23-9-11-25(12-10-23)21-31(38-34(42)27-7-5-4-6-8-27)35(43)37-28-15-19-30(20-16-28)46-24(2)33(41)40-36-39-32(22-45-36)26-13-17-29(44-3)18-14-26/h4-22,24H,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b31-21-
• InChIKey: CKMISCKMLSJBQB-YQYKVWLJSA-N
• XLogP: 7.66
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	7.66
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-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22192920) is N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4ccc(C)cc4)NC(=O)c4ccccc4)cc3)n2)cc1.

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

The InChIKey is CKMISCKMLSJBQB-YQYKVWLJSA-N. The full InChI is InChI=1S/C36H32N4O4S2/c1-23-9-11-25(12-10-23)21-31(38-34(42)27-7-5-4-6-8-27)35(43)37-28-15-19-30(20-16-28)46-24(2)33(41)40-36-39-32(22-45-36)26-13-17-29(44-3)18-14-26/h4-22,24H,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b31-21-.

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

N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 648.81 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).