2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C12H10N2O5S — CID 29065644

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C12H10N2O5S/c15-10(16)6-20-12-14-13-11(19-12)7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyAFWSUMCBHOFAJT-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.68
Rot. Bonds4

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 29065644) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID29065644
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C12H10N2O5S/c15-10(16)6-20-12-14-13-11(19-12)7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyAFWSUMCBHOFAJT-UHFFFAOYSA-N
XLogP1.68
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

N-cyclohexyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2155866
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 646798
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 43952781
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 25388181
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581954
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2553663
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 859864
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7458019
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7457667

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 29065644) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is AFWSUMCBHOFAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c15-10(16)6-20-12-14-13-11(19-12)7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5H,3-4,6H2,(H,15,16).
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 294.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29065644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).