N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C34H27ClN4O3S2 — CID 22191404

About N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22191404) has the molecular formula C34H27ClN4O3S2 and a molecular weight of 639.20 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22191404
• Molecular Formula: C34H27ClN4O3S2
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.12
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C34H27ClN4O3S2/c1-22(31(40)39-34-38-30(21-43-34)24-10-4-2-5-11-24)44-28-17-15-27(16-18-28)36-33(42)29(20-23-9-8-14-26(35)19-23)37-32(41)25-12-6-3-7-13-25/h2-22H,1H3,(H,36,42)(H,37,41)(H,38,39,40)/b29-20-
• InChIKey: DVHDNNOBUJOURG-BRPDVVIDSA-N
• XLogP: 7.99
• 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	639.20
LogP ≤ 5	7.99
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-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22191404) is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.

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

The InChIKey is DVHDNNOBUJOURG-BRPDVVIDSA-N. The full InChI is InChI=1S/C34H27ClN4O3S2/c1-22(31(40)39-34-38-30(21-43-34)24-10-4-2-5-11-24)44-28-17-15-27(16-18-28)36-33(42)29(20-23-9-8-14-26(35)19-23)37-32(41)25-12-6-3-7-13-25/h2-22H,1H3,(H,36,42)(H,37,41)(H,38,39,40)/b29-20-.

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

N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 639.20 g/mol, XLogP of 7.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).