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

C19H16Cl3N3O2S2 — CID 100519904

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

2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 100519904) has the molecular formula C19H16Cl3N3O2S2 and a molecular weight of 488.85 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
• PubChem CID: 100519904
• Molecular Formula: C19H16Cl3N3O2S2
• Molecular Weight: 488.85 g/mol
• Exact Mass: 486.97
• IUPAC Name: 2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
• SMILES: CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
• InChI: InChI=1S/C19H16Cl3N3O2S2/c1-19(2,27-13-6-4-12(20)5-7-13)16(26)23-17-24-25-18(29-17)28-10-11-3-8-14(21)15(22)9-11/h3-9H,10H2,1-2H3,(H,23,24,26)
• InChIKey: SUJKVSBOKXWHET-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.85
LogP ≤ 5	6.59
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-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 100519904) is 2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1.

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

The InChIKey is SUJKVSBOKXWHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O2S2/c1-19(2,27-13-6-4-12(20)5-7-13)16(26)23-17-24-25-18(29-17)28-10-11-3-8-14(21)15(22)9-11/h3-9H,10H2,1-2H3,(H,23,24,26).

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

2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 488.85 g/mol, XLogP of 6.59, 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-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 100519904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).