N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C31H30N4O7S — CID 19321202

About N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19321202) has the molecular formula C31H30N4O7S and a molecular weight of 602.67 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19321202
• Molecular Formula: C31H30N4O7S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.18
• IUPAC Name: N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2cc(C)on2)c1
• InChI: InChI=1S/C31H30N4O7S/c1-19-13-28(35-42-19)34-29(36)18-43-23-12-8-11-22(16-23)32-31(38)24(33-30(37)20-9-6-5-7-10-20)14-21-15-26(40-3)27(41-4)17-25(21)39-2/h5-17H,18H2,1-4H3,(H,32,38)(H,33,37)(H,34,35,36)/b24-14+
• InChIKey: NJPPAYBHYVZKJN-ZVHZXABRSA-N
• XLogP: 5.15
• TPSA: 141.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19321202) is N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2cc(C)on2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is NJPPAYBHYVZKJN-ZVHZXABRSA-N. The full InChI is InChI=1S/C31H30N4O7S/c1-19-13-28(35-42-19)34-29(36)18-43-23-12-8-11-22(16-23)32-31(38)24(33-30(37)20-9-6-5-7-10-20)14-21-15-26(40-3)27(41-4)17-25(21)39-2/h5-17H,18H2,1-4H3,(H,32,38)(H,33,37)(H,34,35,36)/b24-14+.

What are the key properties of N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 602.67 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).