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

C19H18ClN3O2S2 — CID 18864546

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

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide (PubChem CID 18864546) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
• PubChem CID: 18864546
• Molecular Formula: C19H18ClN3O2S2
• Molecular Weight: 419.96 g/mol
• Exact Mass: 419.05
• IUPAC Name: N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
• SMILES: CCCOc1cccc(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)c1
• InChI: InChI=1S/C19H18ClN3O2S2/c1-2-10-25-15-8-5-7-13(11-15)17(24)21-18-22-23-19(27-18)26-12-14-6-3-4-9-16(14)20/h3-9,11H,2,10,12H2,1H3,(H,21,22,24)
• InChIKey: CDLJTMURYOAUPT-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.96
LogP ≤ 5	5.52
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-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide?

The IUPAC name of N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide (CID 18864546) is N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide.

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

The canonical SMILES for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2nnc(SCc3ccccc3Cl)s2)c1.

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

The InChIKey is CDLJTMURYOAUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-2-10-25-15-8-5-7-13(11-15)17(24)21-18-22-23-19(27-18)26-12-14-6-3-4-9-16(14)20/h3-9,11H,2,10,12H2,1H3,(H,21,22,24).

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

N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide has a molecular weight of 419.96 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide is sourced from PubChem (CID 18864546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).