N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C32H25N5O3S2 — CID 19303821

About N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19303821) has the molecular formula C32H25N5O3S2 and a molecular weight of 591.72 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19303821
• Molecular Formula: C32H25N5O3S2
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.14
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C32H25N5O3S2/c38-29(37-32-36-28(20-42-32)23-10-3-1-4-11-23)21-41-26-15-7-14-25(18-26)34-31(40)27(17-22-9-8-16-33-19-22)35-30(39)24-12-5-2-6-13-24/h1-20H,21H2,(H,34,40)(H,35,39)(H,36,37,38)/b27-17-
• InChIKey: DXENCXLJCPYWCE-PKAZHMFMSA-N
• XLogP: 6.35
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	6.35
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-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19303821) is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)c1)Nc1nc(-c2ccccc2)cs1.

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

The InChIKey is DXENCXLJCPYWCE-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H25N5O3S2/c38-29(37-32-36-28(20-42-32)23-10-3-1-4-11-23)21-41-26-15-7-14-25(18-26)34-31(40)27(17-22-9-8-16-33-19-22)35-30(39)24-12-5-2-6-13-24/h1-20H,21H2,(H,34,40)(H,35,39)(H,36,37,38)/b27-17-.

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

N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 591.72 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19303821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).