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

C33H24Cl2N4O3S2 — CID 19302453

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

N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19302453) has the molecular formula C33H24Cl2N4O3S2 and a molecular weight of 659.62 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19302453
• Molecular Formula: C33H24Cl2N4O3S2
• Molecular Weight: 659.62 g/mol
• Exact Mass: 658.07
• IUPAC Name: N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C33H24Cl2N4O3S2/c34-24-15-14-23(27(35)17-24)16-28(37-31(41)22-10-5-2-6-11-22)32(42)36-25-12-7-13-26(18-25)43-20-30(40)39-33-38-29(19-44-33)21-8-3-1-4-9-21/h1-19H,20H2,(H,36,42)(H,37,41)(H,38,39,40)/b28-16+
• InChIKey: OSAHARVZBNQWSC-LQKURTRISA-N
• XLogP: 8.26
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.62
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19302453) is N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)Nc1nc(-c2ccccc2)cs1.

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

The InChIKey is OSAHARVZBNQWSC-LQKURTRISA-N. The full InChI is InChI=1S/C33H24Cl2N4O3S2/c34-24-15-14-23(27(35)17-24)16-28(37-31(41)22-10-5-2-6-11-22)32(42)36-25-12-7-13-26(18-25)43-20-30(40)39-33-38-29(19-44-33)21-8-3-1-4-9-21/h1-19H,20H2,(H,36,42)(H,37,41)(H,38,39,40)/b28-16+.

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

N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 659.62 g/mol, XLogP of 8.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).