3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C12H10N2O5S — CID 648895

IUPAC3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H10N2O5S/c15-10(16)3-4-20-12-14-13-11(19-12)7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeySQNMGHNAUOATMD-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.03
Rot. Bonds5

About 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 648895) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID648895
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H10N2O5S/c15-10(16)3-4-20-12-14-13-11(19-12)7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeySQNMGHNAUOATMD-UHFFFAOYSA-N
XLogP2.03
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 648895) is 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is SQNMGHNAUOATMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c15-10(16)3-4-20-12-14-13-11(19-12)7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6H2,(H,15,16).
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 294.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 648895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).