N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C41H32Cl2N4O3S2 — CID 19302570

About N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302570) has the molecular formula C41H32Cl2N4O3S2 and a molecular weight of 763.77 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-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-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302570
• Molecular Formula: C41H32Cl2N4O3S2
• Molecular Weight: 763.77 g/mol
• Exact Mass: 762.13
• IUPAC Name: N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4c(Cl)cccc4Cl)NC(=O)c4ccccc4)c3)c3ccccc3)sc2C)cc1
• InChI: InChI=1S/C41H32Cl2N4O3S2/c1-25-19-21-27(22-20-25)36-26(2)51-41(46-36)47-40(50)37(28-11-5-3-6-12-28)52-31-16-9-15-30(23-31)44-39(49)35(24-32-33(42)17-10-18-34(32)43)45-38(48)29-13-7-4-8-14-29/h3-24,37H,1-2H3,(H,44,49)(H,45,48)(H,46,47,50)/b35-24+
• InChIKey: AABYRPXXHKZXNS-JWHWKPFMSA-N
• XLogP: 10.62
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.77
LogP ≤ 5	10.62
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-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-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-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302570) is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-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-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-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-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(-c2nc(NC(=O)C(Sc3cccc(NC(=O)/C(=C\c4c(Cl)cccc4Cl)NC(=O)c4ccccc4)c3)c3ccccc3)sc2C)cc1.

What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is AABYRPXXHKZXNS-JWHWKPFMSA-N. The full InChI is InChI=1S/C41H32Cl2N4O3S2/c1-25-19-21-27(22-20-25)36-26(2)51-41(46-36)47-40(50)37(28-11-5-3-6-12-28)52-31-16-9-15-30(23-31)44-39(49)35(24-32-33(42)17-10-18-34(32)43)45-38(48)29-13-7-4-8-14-29/h3-24,37H,1-2H3,(H,44,49)(H,45,48)(H,46,47,50)/b35-24+.

What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 763.77 g/mol, XLogP of 10.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).