1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

C20H15N3O3S2 — CID 1289729

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15N3O3S2/c24-16(14-6-7-17-18(10-14)26-9-8-25-17)12-28-20-22-21-19-23(20)15(11-27-19)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2
InChIKeyMAXYFWBRGLBGHH-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.20
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (PubChem CID 1289729) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
PubChem CID1289729
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15N3O3S2/c24-16(14-6-7-17-18(10-14)26-9-8-25-17)12-28-20-22-21-19-23(20)15(11-27-19)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2
InChIKeyMAXYFWBRGLBGHH-UHFFFAOYSA-N
XLogP4.20
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone (CID 1289729) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc2scc(-c3ccccc3)n12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
The InChIKey is MAXYFWBRGLBGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c24-16(14-6-7-17-18(10-14)26-9-8-25-17)12-28-20-22-21-19-23(20)15(11-27-19)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone has a molecular weight of 409.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1289729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).