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

C35H28Cl2N4O4S2 — CID 19302379

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302379) has the molecular formula C35H28Cl2N4O4S2 and a molecular weight of 703.67 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302379
• Molecular Formula: C35H28Cl2N4O4S2
• Molecular Weight: 703.67 g/mol
• Exact Mass: 702.09
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4cccc(Cl)c4Cl)NC(=O)c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C35H28Cl2N4O4S2/c1-2-45-26-16-14-22(15-17-26)30-20-47-35(40-30)41-31(42)21-46-27-12-7-11-25(19-27)38-34(44)29(18-24-10-6-13-28(36)32(24)37)39-33(43)23-8-4-3-5-9-23/h3-20H,2,21H2,1H3,(H,38,44)(H,39,43)(H,40,41,42)/b29-18+
• InChIKey: RBWPWGZERICAPV-RDRPBHBLSA-N
• XLogP: 8.66
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.67
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302379) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4cccc(Cl)c4Cl)NC(=O)c4ccccc4)c3)n2)cc1.

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

The InChIKey is RBWPWGZERICAPV-RDRPBHBLSA-N. The full InChI is InChI=1S/C35H28Cl2N4O4S2/c1-2-45-26-16-14-22(15-17-26)30-20-47-35(40-30)41-31(42)21-46-27-12-7-11-25(19-27)38-34(44)29(18-24-10-6-13-28(36)32(24)37)39-33(43)23-8-4-3-5-9-23/h3-20H,2,21H2,1H3,(H,38,44)(H,39,43)(H,40,41,42)/b29-18+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 703.67 g/mol, XLogP of 8.66, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).