2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

C20H18Cl2N4O4S2 — CID 23908479

About 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 23908479) has the molecular formula C20H18Cl2N4O4S2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 23908479
• Molecular Formula: C20H18Cl2N4O4S2
• Molecular Weight: 513.43 g/mol
• Exact Mass: 512.01
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C20H18Cl2N4O4S2/c1-2-29-14-6-4-13(5-7-14)23-18(28)11-31-20-26-25-19(32-20)24-17(27)10-30-16-8-3-12(21)9-15(16)22/h3-9H,2,10-11H2,1H3,(H,23,28)(H,24,25,27)
• InChIKey: FRDLZMAAWCAMQL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide (CID 23908479) is 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is CCOc1ccc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)cc1.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is FRDLZMAAWCAMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4S2/c1-2-29-14-6-4-13(5-7-14)23-18(28)11-31-20-26-25-19(32-20)24-17(27)10-30-16-8-3-12(21)9-15(16)22/h3-9H,2,10-11H2,1H3,(H,23,28)(H,24,25,27).

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide?

2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 513.43 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 23908479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).