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

C18H15Cl2N3O2S2 — CID 18864522

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

2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 18864522) has the molecular formula C18H15Cl2N3O2S2 and a molecular weight of 440.38 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 18864522
• Molecular Formula: C18H15Cl2N3O2S2
• Molecular Weight: 440.38 g/mol
• Exact Mass: 439.00
• IUPAC Name: 2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: CC(Oc1ccccc1Cl)C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C18H15Cl2N3O2S2/c1-11(25-15-5-3-2-4-14(15)20)16(24)21-17-22-23-18(27-17)26-10-12-6-8-13(19)9-7-12/h2-9,11H,10H2,1H3,(H,21,22,24)
• InChIKey: WZAPXICFPLIWIH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.38
LogP ≤ 5	5.54
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-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 18864522) is 2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

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

The canonical SMILES for 2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is CC(Oc1ccccc1Cl)C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1.

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

The InChIKey is WZAPXICFPLIWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S2/c1-11(25-15-5-3-2-4-14(15)20)16(24)21-17-22-23-18(27-17)26-10-12-6-8-13(19)9-7-12/h2-9,11H,10H2,1H3,(H,21,22,24).

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

2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 440.38 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 18864522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).