2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C17H13Cl2N3O2S2 — CID 3310531

About 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3310531) has the molecular formula C17H13Cl2N3O2S2 and a molecular weight of 426.35 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 3310531
• Molecular Formula: C17H13Cl2N3O2S2
• Molecular Weight: 426.35 g/mol
• Exact Mass: 424.98
• IUPAC Name: 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1)Nc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C17H13Cl2N3O2S2/c18-12-3-1-11(2-4-12)10-25-17-22-21-16(26-17)20-15(23)9-24-14-7-5-13(19)6-8-14/h1-8H,9-10H2,(H,20,21,23)
• InChIKey: KUDOWWIRNORNOD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.35
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 3310531) is 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(COc1ccc(Cl)cc1)Nc1nnc(SCc2ccc(Cl)cc2)s1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is KUDOWWIRNORNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S2/c18-12-3-1-11(2-4-12)10-25-17-22-21-16(26-17)20-15(23)9-24-14-7-5-13(19)6-8-14/h1-8H,9-10H2,(H,20,21,23).

What are the key properties of 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 426.35 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3310531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).