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

C29H25ClN4O4S — CID 19319096

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

N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319096) has the molecular formula C29H25ClN4O4S and a molecular weight of 561.06 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319096
• Molecular Formula: C29H25ClN4O4S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.13
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)no1
• InChI: InChI=1S/C29H25ClN4O4S/c1-18-14-26(34-38-18)33-27(35)19(2)39-24-13-7-12-23(17-24)31-29(37)25(16-20-8-6-11-22(30)15-20)32-28(36)21-9-4-3-5-10-21/h3-17,19H,1-2H3,(H,31,37)(H,32,36)(H,33,34,35)/b25-16-
• InChIKey: CIDWKAPANTVZNM-XYGWBWBKSA-N
• XLogP: 6.17
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	6.17
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-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319096) is N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)c2)no1.

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

The InChIKey is CIDWKAPANTVZNM-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H25ClN4O4S/c1-18-14-26(34-38-18)33-27(35)19(2)39-24-13-7-12-23(17-24)31-29(37)25(16-20-8-6-11-22(30)15-20)32-28(36)21-9-4-3-5-10-21/h3-17,19H,1-2H3,(H,31,37)(H,32,36)(H,33,34,35)/b25-16-.

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

N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 561.06 g/mol, XLogP of 6.17, 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-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).