N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H34N4O6S2 — CID 19319748

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319748) has the molecular formula C36H34N4O6S2 and a molecular weight of 682.82 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319748
• Molecular Formula: C36H34N4O6S2
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.19
• IUPAC Name: N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4ccc(OC)c(OC)c4)NC(=O)c4ccccc4)c3)sc2c1
• InChI: InChI=1S/C36H34N4O6S2/c1-5-46-26-15-16-28-32(21-26)48-36(39-28)40-33(41)22(2)47-27-13-9-12-25(20-27)37-35(43)29(38-34(42)24-10-7-6-8-11-24)18-23-14-17-30(44-3)31(19-23)45-4/h6-22H,5H2,1-4H3,(H,37,43)(H,38,42)(H,39,40,41)/b29-18+
• InChIKey: CNJVSBUFTRFLDT-RDRPBHBLSA-N
• XLogP: 7.24
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319748) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4ccc(OC)c(OC)c4)NC(=O)c4ccccc4)c3)sc2c1.

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

The InChIKey is CNJVSBUFTRFLDT-RDRPBHBLSA-N. The full InChI is InChI=1S/C36H34N4O6S2/c1-5-46-26-15-16-28-32(21-26)48-36(39-28)40-33(41)22(2)47-27-13-9-12-25(20-27)37-35(43)29(38-34(42)24-10-7-6-8-11-24)18-23-14-17-30(44-3)31(19-23)45-4/h6-22H,5H2,1-4H3,(H,37,43)(H,38,42)(H,39,40,41)/b29-18+.

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

N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 682.82 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).