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

C37H36N4O5S2 — CID 19320144

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

N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320144) has the molecular formula C37H36N4O5S2 and a molecular weight of 680.85 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320144
• Molecular Formula: C37H36N4O5S2
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.21
• IUPAC Name: N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(CC)Sc3cccc(NC(=O)/C(=C\c4ccccc4OCC)NC(=O)c4ccccc4)c3)sc2c1
• InChI: InChI=1S/C37H36N4O5S2/c1-4-32(36(44)41-37-40-29-20-19-27(45-5-2)23-33(29)48-37)47-28-17-12-16-26(22-28)38-35(43)30(39-34(42)24-13-8-7-9-14-24)21-25-15-10-11-18-31(25)46-6-3/h7-23,32H,4-6H2,1-3H3,(H,38,43)(H,39,42)(H,40,41,44)/b30-21+
• InChIKey: PAQHPJUQXJWEMF-MWAVMZGNSA-N
• XLogP: 8.01
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	8.01
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-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19320144) is N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)C(CC)Sc3cccc(NC(=O)/C(=C\c4ccccc4OCC)NC(=O)c4ccccc4)c3)sc2c1.

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

The InChIKey is PAQHPJUQXJWEMF-MWAVMZGNSA-N. The full InChI is InChI=1S/C37H36N4O5S2/c1-4-32(36(44)41-37-40-29-20-19-27(45-5-2)23-33(29)48-37)47-28-17-12-16-26(22-28)38-35(43)30(39-34(42)24-13-8-7-9-14-24)21-25-15-10-11-18-31(25)46-6-3/h7-23,32H,4-6H2,1-3H3,(H,38,43)(H,39,42)(H,40,41,44)/b30-21+.

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

N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 680.85 g/mol, XLogP of 8.01, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).