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

C30H28N4O6S — CID 19319546

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

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319546) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dimethoxyphenyl)-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-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319546
• Molecular Formula: C30H28N4O6S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.17
• IUPAC Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cc(C)on3)c2)c1OC
• InChI: InChI=1S/C30H28N4O6S/c1-19-15-26(34-40-19)33-27(35)18-41-23-13-8-12-22(17-23)31-30(37)24(32-29(36)20-9-5-4-6-10-20)16-21-11-7-14-25(38-2)28(21)39-3/h4-17H,18H2,1-3H3,(H,31,37)(H,32,36)(H,33,34,35)/b24-16+
• InChIKey: KWDSALRKNBQVOF-LFVJCYFKSA-N
• XLogP: 5.14
• TPSA: 131.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
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-(2,3-dimethoxyphenyl)-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-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319546) is N-[(E)-1-(2,3-dimethoxyphenyl)-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-[(E)-1-(2,3-dimethoxyphenyl)-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-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cc(C)on3)c2)c1OC.

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

The InChIKey is KWDSALRKNBQVOF-LFVJCYFKSA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-19-15-26(34-40-19)33-27(35)18-41-23-13-8-12-22(17-23)31-30(37)24(32-29(36)20-9-5-4-6-10-20)16-21-11-7-14-25(38-2)28(21)39-3/h4-17H,18H2,1-3H3,(H,31,37)(H,32,36)(H,33,34,35)/b24-16+.

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

N-[(E)-1-(2,3-dimethoxyphenyl)-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 572.64 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dimethoxyphenyl)-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 19319546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).