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

C35H32N4O5S2 — CID 19320198

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

N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320198) has the molecular formula C35H32N4O5S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320198
• Molecular Formula: C35H32N4O5S2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.18
• IUPAC Name: N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3nc4ccc(OCC)cc4s3)c2)cc1
• InChI: InChI=1S/C35H32N4O5S2/c1-3-43-26-15-13-23(14-16-26)19-30(37-33(41)24-9-6-5-7-10-24)34(42)36-25-11-8-12-28(20-25)45-22-32(40)39-35-38-29-18-17-27(44-4-2)21-31(29)46-35/h5-21H,3-4,22H2,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-19+
• InChIKey: DOAOIFQDLOTXJR-NDZAJKAJSA-N
• XLogP: 7.23
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	7.23
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-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19320198) is N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3nc4ccc(OCC)cc4s3)c2)cc1.

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

The InChIKey is DOAOIFQDLOTXJR-NDZAJKAJSA-N. The full InChI is InChI=1S/C35H32N4O5S2/c1-3-43-26-15-13-23(14-16-26)19-30(37-33(41)24-9-6-5-7-10-24)34(42)36-25-11-8-12-28(20-25)45-22-32(40)39-35-38-29-18-17-27(44-4-2)21-31(29)46-35/h5-21H,3-4,22H2,1-2H3,(H,36,42)(H,37,41)(H,38,39,40)/b30-19+.

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

N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 652.80 g/mol, XLogP of 7.23, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).