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

C36H30Cl2N4O5S2 — CID 19302574

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

N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302574) has the molecular formula C36H30Cl2N4O5S2 and a molecular weight of 733.70 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302574
• Molecular Formula: C36H30Cl2N4O5S2
• Molecular Weight: 733.70 g/mol
• Exact Mass: 732.10
• IUPAC Name: N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c2)c1OC
• InChI: InChI=1S/C36H30Cl2N4O5S2/c1-21(33(43)42-36-41-30(20-48-36)27-16-15-24(37)18-28(27)38)49-26-13-8-12-25(19-26)39-35(45)29(40-34(44)22-9-5-4-6-10-22)17-23-11-7-14-31(46-2)32(23)47-3/h4-21H,1-3H3,(H,39,45)(H,40,44)(H,41,42,43)/b29-17+
• InChIKey: ULWIHVICLPJUNC-STBIYBPSSA-N
• XLogP: 8.66
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.70
LogP ≤ 5	8.66
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-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19302574) is N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)c2)c1OC.

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

The InChIKey is ULWIHVICLPJUNC-STBIYBPSSA-N. The full InChI is InChI=1S/C36H30Cl2N4O5S2/c1-21(33(43)42-36-41-30(20-48-36)27-16-15-24(37)18-28(27)38)49-26-13-8-12-25(19-26)39-35(45)29(40-34(44)22-9-5-4-6-10-22)17-23-11-7-14-31(46-2)32(23)47-3/h4-21H,1-3H3,(H,39,45)(H,40,44)(H,41,42,43)/b29-17+.

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

N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 733.70 g/mol, XLogP of 8.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).