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

C18H11FN4O4S2 — CID 71539506

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESO=[N+]([O-])c1cc(F)ccc1-c1csc2nnc(SCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C18H11FN4O4S2/c19-11-2-3-12(13(6-11)23(24)25)14-8-29-18-21-20-17(22(14)18)28-7-10-1-4-15-16(5-10)27-9-26-15/h1-6,8H,7,9H2
InChIKeyGYUFXBPCFMYGDW-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.53
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 71539506) has the molecular formula C18H11FN4O4S2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID71539506
Molecular FormulaC18H11FN4O4S2
Molecular Weight430.44 g/mol
Exact Mass430.02
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESO=[N+]([O-])c1cc(F)ccc1-c1csc2nnc(SCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C18H11FN4O4S2/c19-11-2-3-12(13(6-11)23(24)25)14-8-29-18-21-20-17(22(14)18)28-7-10-1-4-15-16(5-10)27-9-26-15/h1-6,8H,7,9H2
InChIKeyGYUFXBPCFMYGDW-UHFFFAOYSA-N
XLogP4.53
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 71539506) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is O=[N+]([O-])c1cc(F)ccc1-c1csc2nnc(SCc3ccc4c(c3)OCO4)n12.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is GYUFXBPCFMYGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O4S2/c19-11-2-3-12(13(6-11)23(24)25)14-8-29-18-21-20-17(22(14)18)28-7-10-1-4-15-16(5-10)27-9-26-15/h1-6,8H,7,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 430.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-fluoro-2-nitrophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 71539506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).