3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid

C14H14N2O3S — CID 81450758

IUPAC3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCC1(c2nnc(-c3cccc(C(=O)O)c3)o2)CCCS1
InChIInChI=1S/C14H14N2O3S/c1-14(6-3-7-20-14)13-16-15-11(19-13)9-4-2-5-10(8-9)12(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)
InChIKeyKZCCMUCWYBMUCF-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.18
Rot. Bonds3

About 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid

3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 81450758) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID81450758
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCC1(c2nnc(-c3cccc(C(=O)O)c3)o2)CCCS1
InChIInChI=1S/C14H14N2O3S/c1-14(6-3-7-20-14)13-16-15-11(19-13)9-4-2-5-10(8-9)12(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,17,18)
InChIKeyKZCCMUCWYBMUCF-UHFFFAOYSA-N
XLogP3.18
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 81450758) is 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is CC1(c2nnc(-c3cccc(C(=O)O)c3)o2)CCCS1.
What is the InChIKey of 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is KZCCMUCWYBMUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-14(6-3-7-20-14)13-16-15-11(19-13)9-4-2-5-10(8-9)12(17)18/h2,4-5,8H,3,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 81450758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).