1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

C18H13N3O3S2 — CID 1190045

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2sc3ccccc3n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13N3O3S2/c22-13(11-5-6-14-15(9-11)24-8-7-23-14)10-25-17-19-20-18-21(17)12-3-1-2-4-16(12)26-18/h1-6,9H,7-8,10H2
InChIKeyDKUSBENTYHJTPR-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.69
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (PubChem CID 1190045) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
PubChem CID1190045
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2sc3ccccc3n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13N3O3S2/c22-13(11-5-6-14-15(9-11)24-8-7-23-14)10-25-17-19-20-18-21(17)12-3-1-2-4-16(12)26-18/h1-6,9H,7-8,10H2
InChIKeyDKUSBENTYHJTPR-UHFFFAOYSA-N
XLogP3.69
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone with MolForge

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Related Compounds

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
3-{[(2,3-Dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-5-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazole
CID 1288870
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2110391
2-[[5-(1,3-Benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 2999276
4-(difluoromethoxy)-N-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]benzamide
CID 2511556
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 976037
1-(4-Phenoxyphenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)ethanone
CID 1284758
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[5-(3,4-dimethylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]sulfanyl}ethan-1-one
CID 1299450
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone
CID 1650723
2-{[5-(4-Chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
CID 2243203
1-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 16290649
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone
CID 3226331

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (CID 1190045) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is O=C(CSc1nnc2sc3ccccc3n12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The InChIKey is DKUSBENTYHJTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c22-13(11-5-6-14-15(9-11)24-8-7-23-14)10-25-17-19-20-18-21(17)12-3-1-2-4-16(12)26-18/h1-6,9H,7-8,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone has a molecular weight of 383.45 g/mol, XLogP of 3.69, 4 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-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 1190045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).