N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H32N4O4S2 — CID 19303047

About N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19303047) has the molecular formula C36H32N4O4S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19303047
• Molecular Formula: C36H32N4O4S2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.19
• IUPAC Name: N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C36H32N4O4S2/c1-3-32(35(43)40-36-39-30(23-45-36)24-13-6-4-7-14-24)46-28-19-12-18-27(22-28)37-34(42)29(21-26-17-10-11-20-31(26)44-2)38-33(41)25-15-8-5-9-16-25/h4-23,32H,3H2,1-2H3,(H,37,42)(H,38,41)(H,39,40,43)/b29-21+
• InChIKey: VOHZFDXSKYCVOB-XHLNEMQHSA-N
• XLogP: 7.74
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	7.74
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)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19303047) is N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is VOHZFDXSKYCVOB-XHLNEMQHSA-N. The full InChI is InChI=1S/C36H32N4O4S2/c1-3-32(35(43)40-36-39-30(23-45-36)24-13-6-4-7-14-24)46-28-19-12-18-27(22-28)37-34(42)29(21-26-17-10-11-20-31(26)44-2)38-33(41)25-15-8-5-9-16-25/h4-23,32H,3H2,1-2H3,(H,37,42)(H,38,41)(H,39,40,43)/b29-21+.

What are the key properties of N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 648.81 g/mol, XLogP of 7.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).