1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone

C19H12ClN3O3S2 — CID 1284750

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H12ClN3O3S2/c20-13-4-1-11(2-5-13)14-8-27-18-21-22-19(23(14)18)28-9-15(24)12-3-6-16-17(7-12)26-10-25-16/h1-8H,9-10H2
InChIKeyVHMOCXMETUYJEX-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.81
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone (PubChem CID 1284750) has the molecular formula C19H12ClN3O3S2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
PubChem CID1284750
Molecular FormulaC19H12ClN3O3S2
Molecular Weight429.91 g/mol
Exact Mass429.00
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H12ClN3O3S2/c20-13-4-1-11(2-5-13)14-8-27-18-21-22-19(23(14)18)28-9-15(24)12-3-6-16-17(7-12)26-10-25-16/h1-8H,9-10H2
InChIKeyVHMOCXMETUYJEX-UHFFFAOYSA-N
XLogP4.81
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone (CID 1284750) is 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VHMOCXMETUYJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3S2/c20-13-4-1-11(2-5-13)14-8-27-18-21-22-19(23(14)18)28-9-15(24)12-3-6-16-17(7-12)26-10-25-16/h1-8H,9-10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone has a molecular weight of 429.91 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1284750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).