3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C18H21Cl2N3O2S2 — CID 18848963

About 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 18848963) has the molecular formula C18H21Cl2N3O2S2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 18848963
• Molecular Formula: C18H21Cl2N3O2S2
• Molecular Weight: 446.43 g/mol
• Exact Mass: 445.05
• IUPAC Name: 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: C=CCSc1nnc(NC(=O)c2cc(Cl)c(OCCCCCC)c(Cl)c2)s1
• InChI: InChI=1S/C18H21Cl2N3O2S2/c1-3-5-6-7-8-25-15-13(19)10-12(11-14(15)20)16(24)21-17-22-23-18(27-17)26-9-4-2/h4,10-11H,2-3,5-9H2,1H3,(H,21,22,24)
• InChIKey: BFFMQIZRZICEGZ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	6.33
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': 'isolated_alkene', '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-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 18848963) is 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2cc(Cl)c(OCCCCCC)c(Cl)c2)s1.

What is the InChIKey of 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is BFFMQIZRZICEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S2/c1-3-5-6-7-8-25-15-13(19)10-12(11-14(15)20)16(24)21-17-22-23-18(27-17)26-9-4-2/h4,10-11H,2-3,5-9H2,1H3,(H,21,22,24).

What are the key properties of 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 446.43 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-hexoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 18848963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).