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

C22H22Cl3N3O2S2 — CID 18864880

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

3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide (PubChem CID 18864880) has the molecular formula C22H22Cl3N3O2S2 and a molecular weight of 530.93 g/mol. Its IUPAC name is 3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide
• PubChem CID: 18864880
• Molecular Formula: C22H22Cl3N3O2S2
• Molecular Weight: 530.93 g/mol
• Exact Mass: 529.02
• IUPAC Name: 3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide
• SMILES: CCCCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1Cl
• InChI: InChI=1S/C22H22Cl3N3O2S2/c1-2-3-4-5-10-30-19-17(24)11-15(12-18(19)25)20(29)26-21-27-28-22(32-21)31-13-14-6-8-16(23)9-7-14/h6-9,11-12H,2-5,10,13H2,1H3,(H,26,27,29)
• InChIKey: OMCDVCWJTBJXPQ-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.93
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide?

The IUPAC name of 3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide (CID 18864880) is 3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide.

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

The canonical SMILES for 3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide is CCCCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1Cl.

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

The InChIKey is OMCDVCWJTBJXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N3O2S2/c1-2-3-4-5-10-30-19-17(24)11-15(12-18(19)25)20(29)26-21-27-28-22(32-21)31-13-14-6-8-16(23)9-7-14/h6-9,11-12H,2-5,10,13H2,1H3,(H,26,27,29).

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

3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide has a molecular weight of 530.93 g/mol, XLogP of 8.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide is sourced from PubChem (CID 18864880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).