3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

C18H11BrFN3O2S2 — CID 71539458

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESFc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1Br
InChIInChI=1S/C18H11BrFN3O2S2/c19-12-6-11(2-3-13(12)20)14-8-27-18-22-21-17(23(14)18)26-7-10-1-4-15-16(5-10)25-9-24-15/h1-6,8H,7,9H2
InChIKeyLOOKVIRUPRQHGS-UHFFFAOYSA-N
MW464.34 g/mol
LogP5.38
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 71539458) has the molecular formula C18H11BrFN3O2S2 and a molecular weight of 464.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID71539458
Molecular FormulaC18H11BrFN3O2S2
Molecular Weight464.34 g/mol
Exact Mass462.95
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESFc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1Br
InChIInChI=1S/C18H11BrFN3O2S2/c19-12-6-11(2-3-13(12)20)14-8-27-18-22-21-17(23(14)18)26-7-10-1-4-15-16(5-10)25-9-24-15/h1-6,8H,7,9H2
InChIKeyLOOKVIRUPRQHGS-UHFFFAOYSA-N
XLogP5.38
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.34
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 71539458) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Fc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1Br.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is LOOKVIRUPRQHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN3O2S2/c19-12-6-11(2-3-13(12)20)14-8-27-18-22-21-17(23(14)18)26-7-10-1-4-15-16(5-10)25-9-24-15/h1-6,8H,7,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 464.34 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 71539458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).