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

C34H26Cl2N4O4S — CID 19319366

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319366) has the molecular formula C34H26Cl2N4O4S and a molecular weight of 657.58 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319366
• Molecular Formula: C34H26Cl2N4O4S
• Molecular Weight: 657.58 g/mol
• Exact Mass: 656.11
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)no1
• InChI: InChI=1S/C34H26Cl2N4O4S/c1-21-18-29(40-44-21)39-34(43)31(22-10-4-2-5-11-22)45-26-16-9-15-25(20-26)37-33(42)28(19-24-14-8-17-27(35)30(24)36)38-32(41)23-12-6-3-7-13-23/h2-20,31H,1H3,(H,37,42)(H,38,41)(H,39,40,43)/b28-19+
• InChIKey: KMQNSUORTGWUFT-TURZUDJPSA-N
• XLogP: 8.17
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.58
LogP ≤ 5	8.17
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-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319366) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)no1.

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

The InChIKey is KMQNSUORTGWUFT-TURZUDJPSA-N. The full InChI is InChI=1S/C34H26Cl2N4O4S/c1-21-18-29(40-44-21)39-34(43)31(22-10-4-2-5-11-22)45-26-16-9-15-25(20-26)37-33(42)28(19-24-14-8-17-27(35)30(24)36)38-32(41)23-12-6-3-7-13-23/h2-20,31H,1H3,(H,37,42)(H,38,41)(H,39,40,43)/b28-19+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 657.58 g/mol, XLogP of 8.17, 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-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).