2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile

C13H10N2O2S — CID 65352137

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile
SMILESN#CCc1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C13H10N2O2S/c14-6-5-9-8-18-13(15-9)12-7-16-10-3-1-2-4-11(10)17-12/h1-4,8,12H,5,7H2
InChIKeyNZYSQFYUOARBAZ-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.72
Rot. Bonds2

About 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile

2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile (PubChem CID 65352137) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile
PubChem CID65352137
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile
SMILESN#CCc1csc(C2COc3ccccc3O2)n1
InChIInChI=1S/C13H10N2O2S/c14-6-5-9-8-18-13(15-9)12-7-16-10-3-1-2-4-11(10)17-12/h1-4,8,12H,5,7H2
InChIKeyNZYSQFYUOARBAZ-UHFFFAOYSA-N
XLogP2.72
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(chloromethyl)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole
CID 65351203
2,4-bis(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole;hydrochloride
CID 2836304
S-(furan-2-ylmethyl) 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carbothioate
CID 2821637
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-iodo-1,3,4-thiadiazole
CID 63383797
N-[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3-thiazol-2-yl]formamide
CID 793118
2-[4-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 12005580
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 65351595
N-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 65351880
2,3-dihydro-1,4-benzodioxine-3-carbonitrile
CID 2735839
1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 65352108
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422699
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidin-4-yl]methanol
CID 65351888

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile (CID 65352137) is 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile is N#CCc1csc(C2COc3ccccc3O2)n1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is NZYSQFYUOARBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c14-6-5-9-8-18-13(15-9)12-7-16-10-3-1-2-4-11(10)17-12/h1-4,8,12H,5,7H2.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile?
2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 65352137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).