N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C41H32Cl2N4O5S2 — CID 19302772

About N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302772) has the molecular formula C41H32Cl2N4O5S2 and a molecular weight of 795.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302772
• Molecular Formula: C41H32Cl2N4O5S2
• Molecular Weight: 795.77 g/mol
• Exact Mass: 794.12
• IUPAC Name: N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c3ccccc3)c2)c1
• InChI: InChI=1S/C41H32Cl2N4O5S2/c1-51-30-17-19-36(52-2)27(20-30)21-34(45-38(48)26-12-7-4-8-13-26)39(49)44-29-14-9-15-31(23-29)54-37(25-10-5-3-6-11-25)40(50)47-41-46-35(24-53-41)32-18-16-28(42)22-33(32)43/h3-24,37H,1-2H3,(H,44,49)(H,45,48)(H,46,47,50)/b34-21+
• InChIKey: SFDGJBYIRQMCLA-KEIPNQJHSA-N
• XLogP: 10.02
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.77
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19302772) is N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c3ccccc3)c2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SFDGJBYIRQMCLA-KEIPNQJHSA-N. The full InChI is InChI=1S/C41H32Cl2N4O5S2/c1-51-30-17-19-36(52-2)27(20-30)21-34(45-38(48)26-12-7-4-8-13-26)39(49)44-29-14-9-15-31(23-29)54-37(25-10-5-3-6-11-25)40(50)47-41-46-35(24-53-41)32-18-16-28(42)22-33(32)43/h3-24,37H,1-2H3,(H,44,49)(H,45,48)(H,46,47,50)/b34-21+.

What are the key properties of N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 795.77 g/mol, XLogP of 10.02, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).