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

C33H24Cl2N4O3S2 — CID 19319361

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

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19319361) has the molecular formula C33H24Cl2N4O3S2 and a molecular weight of 659.62 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19319361
• Molecular Formula: C33H24Cl2N4O3S2
• Molecular Weight: 659.62 g/mol
• Exact Mass: 658.07
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2nccs2)c2ccccc2)c1)/C(=C\c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C33H24Cl2N4O3S2/c34-26-16-7-13-23(28(26)35)19-27(38-30(40)22-11-5-2-6-12-22)31(41)37-24-14-8-15-25(20-24)44-29(21-9-3-1-4-10-21)32(42)39-33-36-17-18-43-33/h1-20,29H,(H,37,41)(H,38,40)(H,36,39,42)/b27-19+
• InChIKey: HTOKIYXMSVPWHN-ZXVVBBHZSA-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-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19319361) is N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[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-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2nccs2)c2ccccc2)c1)/C(=C\c1cccc(Cl)c1Cl)NC(=O)c1ccccc1.

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

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

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

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[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-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).