N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C30H28N4O6S — CID 19321544

About N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-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 19321544) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-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-[(E)-1-(4-hydroxy-2-methoxyphenyl)-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: 19321544
• Molecular Formula: C30H28N4O6S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.17
• IUPAC Name: N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2cc(C)on2)c1
• InChI: InChI=1S/C30H28N4O6S/c1-18-14-27(34-40-18)33-28(36)19(2)41-24-11-7-10-22(16-24)31-30(38)25(32-29(37)20-8-5-4-6-9-20)15-21-12-13-23(35)17-26(21)39-3/h4-17,19,35H,1-3H3,(H,31,38)(H,32,37)(H,33,34,36)/b25-15+
• InChIKey: XLXXLZXPJKKWFC-MFKUBSTISA-N
• XLogP: 5.23
• TPSA: 142.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(4-hydroxy-2-methoxyphenyl)-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-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19321544) is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-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-[(E)-1-(4-hydroxy-2-methoxyphenyl)-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-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(O)ccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2cc(C)on2)c1.

What is the InChIKey of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-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 XLXXLZXPJKKWFC-MFKUBSTISA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-18-14-27(34-40-18)33-28(36)19(2)41-24-11-7-10-22(16-24)31-30(38)25(32-29(37)20-8-5-4-6-9-20)15-21-12-13-23(35)17-26(21)39-3/h4-17,19,35H,1-3H3,(H,31,38)(H,32,37)(H,33,34,36)/b25-15+.

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

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-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 572.64 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-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 19321544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).