N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C37H36N4O7S2 — CID 19715224

About N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19715224) has the molecular formula C37H36N4O7S2 and a molecular weight of 712.85 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19715224
• Molecular Formula: C37H36N4O7S2
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.20
• IUPAC Name: N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4cc(OC)c(OC)cc4OC)NC(=O)c4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C37H36N4O7S2/c1-6-48-26-14-17-28-33(20-26)50-37(40-28)41-34(42)22(2)49-27-15-12-25(13-16-27)38-36(44)29(39-35(43)23-10-8-7-9-11-23)18-24-19-31(46-4)32(47-5)21-30(24)45-3/h7-22H,6H2,1-5H3,(H,38,44)(H,39,43)(H,40,41,42)/b29-18-
• InChIKey: XNHGVFZTVXJNPD-MIXAMLLLSA-N
• XLogP: 7.25
• TPSA: 137.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19715224) is N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCOc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)/C(=C/c4cc(OC)c(OC)cc4OC)NC(=O)c4ccccc4)cc3)sc2c1.

What is the InChIKey of N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is XNHGVFZTVXJNPD-MIXAMLLLSA-N. The full InChI is InChI=1S/C37H36N4O7S2/c1-6-48-26-14-17-28-33(20-26)50-37(40-28)41-34(42)22(2)49-27-15-12-25(13-16-27)38-36(44)29(39-35(43)23-10-8-7-9-11-23)18-24-19-31(46-4)32(47-5)21-30(24)45-3/h7-22H,6H2,1-5H3,(H,38,44)(H,39,43)(H,40,41,42)/b29-18-.

What are the key properties of N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 712.85 g/mol, XLogP of 7.25, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).