N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H27ClN4O4S — CID 19713548

About N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713548) has the molecular formula C34H27ClN4O4S and a molecular weight of 623.13 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-[4-[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-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19713548
• Molecular Formula: C34H27ClN4O4S
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.14
• IUPAC Name: N-[(Z)-1-(2-chlorophenyl)-3-[4-[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(Sc2ccc(NC(=O)/C(=C/c3ccccc3Cl)NC(=O)c3ccccc3)cc2)c2ccccc2)no1
• InChI: InChI=1S/C34H27ClN4O4S/c1-22-20-30(39-43-22)38-34(42)31(23-10-4-2-5-11-23)44-27-18-16-26(17-19-27)36-33(41)29(21-25-14-8-9-15-28(25)35)37-32(40)24-12-6-3-7-13-24/h2-21,31H,1H3,(H,36,41)(H,37,40)(H,38,39,42)/b29-21-
• InChIKey: OAHZXKISYMJMHP-ANYBSYGZSA-N
• XLogP: 7.52
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	7.52
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-[(Z)-1-(2-chlorophenyl)-3-[4-[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-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19713548) is N-[(Z)-1-(2-chlorophenyl)-3-[4-[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-[(Z)-1-(2-chlorophenyl)-3-[4-[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-[(Z)-1-(2-chlorophenyl)-3-[4-[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(Sc2ccc(NC(=O)/C(=C/c3ccccc3Cl)NC(=O)c3ccccc3)cc2)c2ccccc2)no1.

What is the InChIKey of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is OAHZXKISYMJMHP-ANYBSYGZSA-N. The full InChI is InChI=1S/C34H27ClN4O4S/c1-22-20-30(39-43-22)38-34(42)31(23-10-4-2-5-11-23)44-27-18-16-26(17-19-27)36-33(41)29(21-25-14-8-9-15-28(25)35)37-32(40)24-12-6-3-7-13-24/h2-21,31H,1H3,(H,36,41)(H,37,40)(H,38,39,42)/b29-21-.

What are the key properties of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-chlorophenyl)-3-[4-[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 623.13 g/mol, XLogP of 7.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chlorophenyl)-3-[4-[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 19713548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).