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

C32H33N5O6S3 — CID 19321194

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

N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19321194) has the molecular formula C32H33N5O6S3 and a molecular weight of 679.85 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19321194
• Molecular Formula: C32H33N5O6S3
• Molecular Weight: 679.85 g/mol
• Exact Mass: 679.16
• IUPAC Name: N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCSc1nsc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C32H33N5O6S3/c1-6-44-32-36-31(46-37-32)35-28(38)19(2)45-23-14-10-13-22(17-23)33-30(40)24(34-29(39)20-11-8-7-9-12-20)15-21-16-26(42-4)27(43-5)18-25(21)41-3/h7-19H,6H2,1-5H3,(H,33,40)(H,34,39)(H,35,36,37,38)/b24-15+
• InChIKey: XMTDAQLRVLCYIV-BUVRLJJBSA-N
• XLogP: 6.20
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.85
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19321194) is N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCSc1nsc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is XMTDAQLRVLCYIV-BUVRLJJBSA-N. The full InChI is InChI=1S/C32H33N5O6S3/c1-6-44-32-36-31(46-37-32)35-28(38)19(2)45-23-14-10-13-22(17-23)33-30(40)24(34-29(39)20-11-8-7-9-12-20)15-21-16-26(42-4)27(43-5)18-25(21)41-3/h7-19H,6H2,1-5H3,(H,33,40)(H,34,39)(H,35,36,37,38)/b24-15+.

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

N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 679.85 g/mol, XLogP of 6.20, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).