2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C22H24N4O5S3 — CID 5133240

About 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 5133240) has the molecular formula C22H24N4O5S3 and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 5133240
• Molecular Formula: C22H24N4O5S3
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.09
• IUPAC Name: 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: C=CCSc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(OCC)cc3)cc2)s1
• InChI: InChI=1S/C22H24N4O5S3/c1-4-14-32-22-25-24-21(33-22)23-20(27)15-31-18-8-6-16(7-9-18)26(3)34(28,29)19-12-10-17(11-13-19)30-5-2/h4,6-13H,1,5,14-15H2,2-3H3,(H,23,24,27)
• InChIKey: MJGDHLFQHFLPKY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 5133240) is 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(OCC)cc3)cc2)s1.

What is the InChIKey of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is MJGDHLFQHFLPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S3/c1-4-14-32-22-25-24-21(33-22)23-20(27)15-31-18-8-6-16(7-9-18)26(3)34(28,29)19-12-10-17(11-13-19)30-5-2/h4,6-13H,1,5,14-15H2,2-3H3,(H,23,24,27).

What are the key properties of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 520.66 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 5133240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).