N-[(E)-1-(2,3-dichlorophenyl)-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

C35H28Cl2N4O3S2 — CID 19302399

About N-[(E)-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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 19302399) has the molecular formula C35H28Cl2N4O3S2 and a molecular weight of 687.67 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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: 19302399
• Molecular Formula: C35H28Cl2N4O3S2
• Molecular Weight: 687.67 g/mol
• Exact Mass: 686.10
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-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\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C35H28Cl2N4O3S2/c1-2-30(34(44)41-35-40-29(21-45-35)22-11-5-3-6-12-22)46-26-17-10-16-25(20-26)38-33(43)28(19-24-15-9-18-27(36)31(24)37)39-32(42)23-13-7-4-8-14-23/h3-21,30H,2H2,1H3,(H,38,43)(H,39,42)(H,40,41,44)/b28-19+
• InChIKey: BQPUCPKLAWAYER-TURZUDJPSA-N
• XLogP: 9.04
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	9.04
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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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 19302399) is N-[(E)-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of N-[(E)-1-(2,3-dichlorophenyl)-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 BQPUCPKLAWAYER-TURZUDJPSA-N. The full InChI is InChI=1S/C35H28Cl2N4O3S2/c1-2-30(34(44)41-35-40-29(21-45-35)22-11-5-3-6-12-22)46-26-17-10-16-25(20-26)38-33(43)28(19-24-15-9-18-27(36)31(24)37)39-32(42)23-13-7-4-8-14-23/h3-21,30H,2H2,1H3,(H,38,43)(H,39,42)(H,40,41,44)/b28-19+.

What are the key properties of N-[(E)-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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 687.67 g/mol, XLogP of 9.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-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 19302399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).