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

C32H33N5O5S3 — CID 19319718

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

N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319718) has the molecular formula C32H33N5O5S3 and a molecular weight of 663.85 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319718
• Molecular Formula: C32H33N5O5S3
• Molecular Weight: 663.85 g/mol
• Exact Mass: 663.16
• IUPAC Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3cc(OC)ccc3OC)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C32H33N5O5S3/c1-5-27(30(40)35-31-36-32(37-45-31)43-6-2)44-24-14-10-13-22(19-24)33-29(39)25(34-28(38)20-11-8-7-9-12-20)18-21-17-23(41-3)15-16-26(21)42-4/h7-19,27H,5-6H2,1-4H3,(H,33,39)(H,34,38)(H,35,36,37,40)/b25-18+
• InChIKey: CVMJGMBKROIZAH-XIEYBQDHSA-N
• XLogP: 6.59
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.85
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319718) is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCSc1nsc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3cc(OC)ccc3OC)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is CVMJGMBKROIZAH-XIEYBQDHSA-N. The full InChI is InChI=1S/C32H33N5O5S3/c1-5-27(30(40)35-31-36-32(37-45-31)43-6-2)44-24-14-10-13-22(19-24)33-29(39)25(34-28(38)20-11-8-7-9-12-20)18-21-17-23(41-3)15-16-26(21)42-4/h7-19,27H,5-6H2,1-4H3,(H,33,39)(H,34,38)(H,35,36,37,40)/b25-18+.

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

N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 663.85 g/mol, XLogP of 6.59, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).