N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C29H26N4O4S2 — CID 19319987

About N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319987) has the molecular formula C29H26N4O4S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319987
• Molecular Formula: C29H26N4O4S2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.14
• IUPAC Name: N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2nc(C)cs2)c1
• InChI: InChI=1S/C29H26N4O4S2/c1-19-17-39-29(30-19)33-26(34)18-38-23-13-8-12-22(16-23)31-28(36)24(15-21-11-6-7-14-25(21)37-2)32-27(35)20-9-4-3-5-10-20/h3-17H,18H2,1-2H3,(H,31,36)(H,32,35)(H,30,33,34)/b24-15+
• InChIKey: DUQJJHLWOFHTJM-BUVRLJJBSA-N
• XLogP: 5.60
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319987) is N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2nc(C)cs2)c1.

What is the InChIKey of N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DUQJJHLWOFHTJM-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H26N4O4S2/c1-19-17-39-29(30-19)33-26(34)18-38-23-13-8-12-22(16-23)31-28(36)24(15-21-11-6-7-14-25(21)37-2)32-27(35)20-9-4-3-5-10-20/h3-17H,18H2,1-2H3,(H,31,36)(H,32,35)(H,30,33,34)/b24-15+.

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

N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 558.69 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).