4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid

C13H12N2O3S — CID 107672607

IUPAC4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
SMILESCc1cc(Oc2nc(C3CC3)ns2)ccc1C(=O)O
InChIInChI=1S/C13H12N2O3S/c1-7-6-9(4-5-10(7)12(16)17)18-13-14-11(15-19-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,16,17)
InChIKeyLLBIJYNPODQCIB-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.21
Rot. Bonds4

About 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid

4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid (PubChem CID 107672607) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
PubChem CID107672607
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
SMILESCc1cc(Oc2nc(C3CC3)ns2)ccc1C(=O)O
InChIInChI=1S/C13H12N2O3S/c1-7-6-9(4-5-10(7)12(16)17)18-13-14-11(15-19-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,16,17)
InChIKeyLLBIJYNPODQCIB-UHFFFAOYSA-N
XLogP3.21
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 811317
CID 811317
CID 3896429
CID 3896429
CID 3994050
CID 3994050
CID 5140511
CID 5140511
CID 7412193
CID 7412193
CID 107016531
CID 107016531
CID 107305790
CID 107305790
CID 107305792
CID 107305792
CID 107305806
CID 107305806
CID 107305810
CID 107305810
CID 107305811
CID 107305811
CID 107305813
CID 107305813

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid (CID 107672607) is 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid is Cc1cc(Oc2nc(C3CC3)ns2)ccc1C(=O)O.
What is the InChIKey of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
The InChIKey is LLBIJYNPODQCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-7-6-9(4-5-10(7)12(16)17)18-13-14-11(15-19-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid?
4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid has a molecular weight of 276.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid is sourced from PubChem (CID 107672607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).