N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H34N4O4S2 — CID 19321152

About N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19321152) has the molecular formula C36H34N4O4S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19321152
• Molecular Formula: C36H34N4O4S2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.20
• IUPAC Name: N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(CC)Sc3cccc(NC(=O)/C(=C/c4ccc(C)cc4)NC(=O)c4ccccc4)c3)sc2c1
• InChI: InChI=1S/C36H34N4O4S2/c1-4-31(35(43)40-36-39-29-19-18-27(44-5-2)22-32(29)46-36)45-28-13-9-12-26(21-28)37-34(42)30(20-24-16-14-23(3)15-17-24)38-33(41)25-10-7-6-8-11-25/h6-22,31H,4-5H2,1-3H3,(H,37,42)(H,38,41)(H,39,40,43)/b30-20-
• InChIKey: KRPRIPCCSVZVEH-COEJQBHMSA-N
• XLogP: 7.92
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	7.92
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-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19321152) is N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)C(CC)Sc3cccc(NC(=O)/C(=C/c4ccc(C)cc4)NC(=O)c4ccccc4)c3)sc2c1.

What is the InChIKey of N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KRPRIPCCSVZVEH-COEJQBHMSA-N. The full InChI is InChI=1S/C36H34N4O4S2/c1-4-31(35(43)40-36-39-29-19-18-27(44-5-2)22-32(29)46-36)45-28-13-9-12-26(21-28)37-34(42)30(20-24-16-14-23(3)15-17-24)38-33(41)25-10-7-6-8-11-25/h6-22,31H,4-5H2,1-3H3,(H,37,42)(H,38,41)(H,39,40,43)/b30-20-.

What are the key properties of N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 650.83 g/mol, XLogP of 7.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).