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

C36H30Cl2N4O3S2 — CID 19302372

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302372) has the molecular formula C36H30Cl2N4O3S2 and a molecular weight of 701.70 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19302372
• Molecular Formula: C36H30Cl2N4O3S2
• Molecular Weight: 701.70 g/mol
• Exact Mass: 700.11
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(-c2nc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4cccc(Cl)c4Cl)NC(=O)c4ccccc4)c3)sc2C)cc1
• InChI: InChI=1S/C36H30Cl2N4O3S2/c1-21-15-17-24(18-16-21)32-22(2)47-36(41-32)42-33(43)23(3)46-28-13-8-12-27(20-28)39-35(45)30(19-26-11-7-14-29(37)31(26)38)40-34(44)25-9-5-4-6-10-25/h4-20,23H,1-3H3,(H,39,45)(H,40,44)(H,41,42,43)/b30-19+
• InChIKey: UBHWCGSMSUXKTO-NDZAJKAJSA-N
• XLogP: 9.26
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.70
LogP ≤ 5	9.26
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-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302372) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(-c2nc(NC(=O)C(C)Sc3cccc(NC(=O)/C(=C\c4cccc(Cl)c4Cl)NC(=O)c4ccccc4)c3)sc2C)cc1.

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

The InChIKey is UBHWCGSMSUXKTO-NDZAJKAJSA-N. The full InChI is InChI=1S/C36H30Cl2N4O3S2/c1-21-15-17-24(18-16-21)32-22(2)47-36(41-32)42-33(43)23(3)46-28-13-8-12-27(20-28)39-35(45)30(19-26-11-7-14-29(37)31(26)38)40-34(44)25-9-5-4-6-10-25/h4-20,23H,1-3H3,(H,39,45)(H,40,44)(H,41,42,43)/b30-19+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 701.70 g/mol, XLogP of 9.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).