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

C13H12N2O3S — CID 65275406

IUPAC2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nc(C3CC3)ns2)c1
InChIInChI=1S/C13H12N2O3S/c1-7-2-5-9(12(16)17)10(6-7)18-13-14-11(15-19-13)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,16,17)
InChIKeyIWWLHZTTZTWSSV-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.21
Rot. Bonds4

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

2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid (PubChem CID 65275406) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid
PubChem CID65275406
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nc(C3CC3)ns2)c1
InChIInChI=1S/C13H12N2O3S/c1-7-2-5-9(12(16)17)10(6-7)18-13-14-11(15-19-13)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,16,17)
InChIKeyIWWLHZTTZTWSSV-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

2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65274619
3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
CID 82830819
4-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
CID 107672607
2-[(4-chloro-1,3-thiazol-2-yl)oxy]-4-methylbenzoic acid
CID 83156055
5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305803
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-5-methylbenzoic acid
CID 65274789
4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65273154
3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-nitrobenzoic acid
CID 107078084
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid
CID 65274956
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
CID 107016611
4-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450096
2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid?
The IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid (CID 65275406) is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2nc(C3CC3)ns2)c1.
What is the InChIKey of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid?
The InChIKey is IWWLHZTTZTWSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-7-2-5-9(12(16)17)10(6-7)18-13-14-11(15-19-13)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,16,17).
What are the key properties of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid?
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-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 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid is sourced from PubChem (CID 65275406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).