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

C11H8N2O5S — CID 1084438

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H8N2O5S/c14-9(15)4-19-11-13-12-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,14,15)
InChIKeyANWYZYDPQJWUFS-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.64
Rot. Bonds4

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

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 1084438) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID1084438
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H8N2O5S/c14-9(15)4-19-11-13-12-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,14,15)
InChIKeyANWYZYDPQJWUFS-UHFFFAOYSA-N
XLogP1.64
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 1084438) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is ANWYZYDPQJWUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c14-9(15)4-19-11-13-12-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,14,15).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 280.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1084438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).