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

C33H24Cl2N4O3S2 — CID 19713769

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

N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19713769) has the molecular formula C33H24Cl2N4O3S2 and a molecular weight of 659.62 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19713769
• Molecular Formula: C33H24Cl2N4O3S2
• Molecular Weight: 659.62 g/mol
• Exact Mass: 658.07
• IUPAC Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2nccs2)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C33H24Cl2N4O3S2/c34-26-13-7-12-23(28(26)35)20-27(38-30(40)22-10-5-2-6-11-22)31(41)37-24-14-16-25(17-15-24)44-29(21-8-3-1-4-9-21)32(42)39-33-36-18-19-43-33/h1-20,29H,(H,37,41)(H,38,40)(H,36,39,42)/b27-20-
• InChIKey: MAKLVKXFFYEPDQ-OOAXWGSJSA-N
• XLogP: 8.33
• 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	8.33
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-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19713769) is N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2nccs2)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1.

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

The InChIKey is MAKLVKXFFYEPDQ-OOAXWGSJSA-N. The full InChI is InChI=1S/C33H24Cl2N4O3S2/c34-26-13-7-12-23(28(26)35)20-27(38-30(40)22-10-5-2-6-11-22)31(41)37-24-14-16-25(17-15-24)44-29(21-8-3-1-4-9-21)32(42)39-33-36-18-19-43-33/h1-20,29H,(H,37,41)(H,38,40)(H,36,39,42)/b27-20-.

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

N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 659.62 g/mol, XLogP of 8.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).