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

C34H30N4O4S2 — CID 19715129

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

N-[(Z)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19715129) has the molecular formula C34H30N4O4S2 and a molecular weight of 622.77 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19715129
• Molecular Formula: C34H30N4O4S2
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.17
• IUPAC Name: N-[(Z)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4cccc(C)c4)NC(=O)c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C34H30N4O4S2/c1-3-42-26-14-17-28-30(20-26)44-34(37-28)38-31(39)21-43-27-15-12-25(13-16-27)35-33(41)29(19-23-9-7-8-22(2)18-23)36-32(40)24-10-5-4-6-11-24/h4-20H,3,21H2,1-2H3,(H,35,41)(H,36,40)(H,37,38,39)/b29-19-
• InChIKey: WYMITMFPCAPBKF-CEUNXORHSA-N
• XLogP: 7.14
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	7.14
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-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19715129) is N-[(Z)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4cccc(C)c4)NC(=O)c4ccccc4)cc3)sc2c1.

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

The InChIKey is WYMITMFPCAPBKF-CEUNXORHSA-N. The full InChI is InChI=1S/C34H30N4O4S2/c1-3-42-26-14-17-28-30(20-26)44-34(37-28)38-31(39)21-43-27-15-12-25(13-16-27)35-33(41)29(19-23-9-7-8-22(2)18-23)36-32(40)24-10-5-4-6-11-24/h4-20H,3,21H2,1-2H3,(H,35,41)(H,36,40)(H,37,38,39)/b29-19-.

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

N-[(Z)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 622.77 g/mol, XLogP of 7.14, 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-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).