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

C40H34N4O4S2 — CID 19320828

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

N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19320828) has the molecular formula C40H34N4O4S2 and a molecular weight of 698.87 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19320828
• Molecular Formula: C40H34N4O4S2
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.20
• IUPAC Name: N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4ccc(-c5ccccc5)cc4)NC(=O)c4ccccc4)c3)sc2c1
• InChI: InChI=1S/C40H34N4O4S2/c1-3-48-32-21-22-34-36(25-32)50-40(43-34)44-37(45)26(2)49-33-16-10-15-31(24-33)41-39(47)35(42-38(46)30-13-8-5-9-14-30)23-27-17-19-29(20-18-27)28-11-6-4-7-12-28/h4-26H,3H2,1-2H3,(H,41,47)(H,42,46)(H,43,44,45)/b35-23+
• InChIKey: SKQBCUZIWSEAEF-QCFMCPCVSA-N
• XLogP: 8.89
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	8.89
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-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19320828) is N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-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-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4ccc(-c5ccccc5)cc4)NC(=O)c4ccccc4)c3)sc2c1.

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

The InChIKey is SKQBCUZIWSEAEF-QCFMCPCVSA-N. The full InChI is InChI=1S/C40H34N4O4S2/c1-3-48-32-21-22-34-36(25-32)50-40(43-34)44-37(45)26(2)49-33-16-10-15-31(24-33)41-39(47)35(42-38(46)30-13-8-5-9-14-30)23-27-17-19-29(20-18-27)28-11-6-4-7-12-28/h4-26H,3H2,1-2H3,(H,41,47)(H,42,46)(H,43,44,45)/b35-23+.

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

N-[(E)-3-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 698.87 g/mol, XLogP of 8.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).