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

C41H32Cl2N4O5S2 — CID 19302486

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

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302486) has the molecular formula C41H32Cl2N4O5S2 and a molecular weight of 795.77 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302486
• Molecular Formula: C41H32Cl2N4O5S2
• Molecular Weight: 795.77 g/mol
• Exact Mass: 794.12
• IUPAC Name: N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4ccc(Cl)cc4Cl)NC(=O)c4ccccc4)c3)c3ccccc3)n2)cc1OC
• InChI: InChI=1S/C41H32Cl2N4O5S2/c1-51-35-19-17-28(21-36(35)52-2)34-24-53-41(46-34)47-40(50)37(25-10-5-3-6-11-25)54-31-15-9-14-30(23-31)44-39(49)33(20-27-16-18-29(42)22-32(27)43)45-38(48)26-12-7-4-8-13-26/h3-24,37H,1-2H3,(H,44,49)(H,45,48)(H,46,47,50)/b33-20+
• InChIKey: RWGTTXISTWDQMJ-FMFFXOCNSA-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)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302486) is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4ccc(Cl)cc4Cl)NC(=O)c4ccccc4)c3)c3ccccc3)n2)cc1OC.

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

The InChIKey is RWGTTXISTWDQMJ-FMFFXOCNSA-N. The full InChI is InChI=1S/C41H32Cl2N4O5S2/c1-51-35-19-17-28(21-36(35)52-2)34-24-53-41(46-34)47-40(50)37(25-10-5-3-6-11-25)54-31-15-9-14-30(23-31)44-39(49)33(20-27-16-18-29(42)22-32(27)43)45-38(48)26-12-7-4-8-13-26/h3-24,37H,1-2H3,(H,44,49)(H,45,48)(H,46,47,50)/b33-20+.

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

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-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)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).