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

C18H13N3O2S2 — CID 2243202

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C18H13N3O2S2/c1-2-4-13(5-3-1)14-10-25-18-20-19-17(21(14)18)24-9-12-6-7-15-16(8-12)23-11-22-15/h1-8,10H,9,11H2
InChIKeyFAJCGZHBOLNVBI-UHFFFAOYSA-N
MW367.46 g/mol
LogP4.48
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 2243202) has the molecular formula C18H13N3O2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID2243202
Molecular FormulaC18H13N3O2S2
Molecular Weight367.46 g/mol
Exact Mass367.04
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1
InChIInChI=1S/C18H13N3O2S2/c1-2-4-13(5-3-1)14-10-25-18-20-19-17(21(14)18)24-9-12-6-7-15-16(8-12)23-11-22-15/h1-8,10H,9,11H2
InChIKeyFAJCGZHBOLNVBI-UHFFFAOYSA-N
XLogP4.48
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.48
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-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 2243202) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole is c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is FAJCGZHBOLNVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S2/c1-2-4-13(5-3-1)14-10-25-18-20-19-17(21(14)18)24-9-12-6-7-15-16(8-12)23-11-22-15/h1-8,10H,9,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 367.46 g/mol, XLogP of 4.48, 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-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 2243202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).