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

C18H14Cl2FN3O2S2 — CID 3327645

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

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide (PubChem CID 3327645) has the molecular formula C18H14Cl2FN3O2S2 and a molecular weight of 458.37 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide.

Molecular Properties

• Compound Name: N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
• PubChem CID: 3327645
• Molecular Formula: C18H14Cl2FN3O2S2
• Molecular Weight: 458.37 g/mol
• Exact Mass: 456.99
• IUPAC Name: N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
• SMILES: CC(Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C18H14Cl2FN3O2S2/c1-10(26-14-6-4-13(21)5-7-14)16(25)22-17-23-24-18(28-17)27-9-11-2-3-12(19)8-15(11)20/h2-8,10H,9H2,1H3,(H,22,23,25)
• InChIKey: NLXLXIRDHKYDDP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	5.68
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 N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide?

The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide (CID 3327645) is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide.

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

The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide is CC(Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1.

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

The InChIKey is NLXLXIRDHKYDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O2S2/c1-10(26-14-6-4-13(21)5-7-14)16(25)22-17-23-24-18(28-17)27-9-11-2-3-12(19)8-15(11)20/h2-8,10H,9H2,1H3,(H,22,23,25).

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

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide has a molecular weight of 458.37 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide is sourced from PubChem (CID 3327645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).