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

C30H29N5O5S3 — CID 19319628

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

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319628) has the molecular formula C30H29N5O5S3 and a molecular weight of 635.79 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319628
• Molecular Formula: C30H29N5O5S3
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.13
• IUPAC Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCSc1nsc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(OC)cc3OC)NC(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C30H29N5O5S3/c1-4-41-30-34-29(43-35-30)33-26(36)18-42-23-12-8-11-21(16-23)31-28(38)24(32-27(37)19-9-6-5-7-10-19)15-20-13-14-22(39-2)17-25(20)40-3/h5-17H,4,18H2,1-3H3,(H,31,38)(H,32,37)(H,33,34,35,36)/b24-15+
• InChIKey: VTERWPXHPCBLED-BUVRLJJBSA-N
• XLogP: 5.81
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	5.81
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-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319628) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCSc1nsc(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(OC)cc3OC)NC(=O)c3ccccc3)c2)n1.

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

The InChIKey is VTERWPXHPCBLED-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H29N5O5S3/c1-4-41-30-34-29(43-35-30)33-26(36)18-42-23-12-8-11-21(16-23)31-28(38)24(32-27(37)19-9-6-5-7-10-19)15-20-13-14-22(39-2)17-25(20)40-3/h5-17H,4,18H2,1-3H3,(H,31,38)(H,32,37)(H,33,34,35,36)/b24-15+.

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

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 635.79 g/mol, XLogP of 5.81, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).