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

C28H23ClN4O4S — CID 19319114

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

N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319114) has the molecular formula C28H23ClN4O4S and a molecular weight of 547.04 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319114
• Molecular Formula: C28H23ClN4O4S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.11
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)no1
• InChI: InChI=1S/C28H23ClN4O4S/c1-18-13-25(33-37-18)32-26(34)17-38-23-12-6-11-22(16-23)30-28(36)24(15-19-7-5-10-21(29)14-19)31-27(35)20-8-3-2-4-9-20/h2-16H,17H2,1H3,(H,30,36)(H,31,35)(H,32,33,34)/b24-15-
• InChIKey: UYGHGWUWDRWIAN-IWIPYMOSSA-N
• XLogP: 5.78
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	5.78
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-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319114) is N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)no1.

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

The InChIKey is UYGHGWUWDRWIAN-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H23ClN4O4S/c1-18-13-25(33-37-18)32-26(34)17-38-23-12-6-11-22(16-23)30-28(36)24(15-19-7-5-10-21(29)14-19)31-27(35)20-8-3-2-4-9-20/h2-16H,17H2,1H3,(H,30,36)(H,31,35)(H,32,33,34)/b24-15-.

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

N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 547.04 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).