N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C31H31N5O4S3 — CID 19320186

About N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320186) has the molecular formula C31H31N5O4S3 and a molecular weight of 633.82 g/mol. Its IUPAC name is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320186
• Molecular Formula: C31H31N5O4S3
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.15
• IUPAC Name: N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(SCC)ns3)c2)cc1
• InChI: InChI=1S/C31H31N5O4S3/c1-4-40-24-16-14-21(15-17-24)18-26(33-28(38)22-10-7-6-8-11-22)29(39)32-23-12-9-13-25(19-23)42-20(3)27(37)34-30-35-31(36-43-30)41-5-2/h6-20H,4-5H2,1-3H3,(H,32,39)(H,33,38)(H,34,35,36,37)/b26-18+
• InChIKey: ZQDSBAQTYGSCSI-NLRVBDNBSA-N
• XLogP: 6.58
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	6.58
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)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19320186) is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3nc(SCC)ns3)c2)cc1.

What is the InChIKey of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZQDSBAQTYGSCSI-NLRVBDNBSA-N. The full InChI is InChI=1S/C31H31N5O4S3/c1-4-40-24-16-14-21(15-17-24)18-26(33-28(38)22-10-7-6-8-11-22)29(39)32-23-12-9-13-25(19-23)42-20(3)27(37)34-30-35-31(36-43-30)41-5-2/h6-20H,4-5H2,1-3H3,(H,32,39)(H,33,38)(H,34,35,36,37)/b26-18+.

What are the key properties of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 633.82 g/mol, XLogP of 6.58, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).