3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid

C11H10N2O3S — CID 107672815

IUPAC3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
SMILESCc1nnc(Oc2ccc(C(=O)O)cc2C)s1
InChIInChI=1S/C11H10N2O3S/c1-6-5-8(10(14)15)3-4-9(6)16-11-13-12-7(2)17-11/h3-5H,1-2H3,(H,14,15)
InChIKeyUBVXCFUQZVGNGG-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.65
Rot. Bonds3

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

3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid (PubChem CID 107672815) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
PubChem CID107672815
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid
SMILESCc1nnc(Oc2ccc(C(=O)O)cc2C)s1
InChIInChI=1S/C11H10N2O3S/c1-6-5-8(10(14)15)3-4-9(6)16-11-13-12-7(2)17-11/h3-5H,1-2H3,(H,14,15)
InChIKeyUBVXCFUQZVGNGG-UHFFFAOYSA-N
XLogP2.65
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-methylbenzoic acid
CID 107672857
4-[(4-ethyl-1,3-thiazol-2-yl)oxy]-3-methylbenzoic acid
CID 107672862
3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 107672723
4-(2-methoxyphenoxy)-3-methylbenzoic acid
CID 62120451
5-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]pyridine-3-carboxylic acid
CID 65208563
4-methoxy-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450108
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
3-methyl-4-phthalazin-1-yloxybenzoic acid
CID 107672852
3-chloro-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]benzoic acid
CID 114450098
3-methyl-4-(1-methyltetrazol-5-yl)oxybenzoic acid
CID 107672794
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid?
The IUPAC name of 3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid (CID 107672815) is 3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid?
The canonical SMILES for 3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid is Cc1nnc(Oc2ccc(C(=O)O)cc2C)s1.
What is the InChIKey of 3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid?
The InChIKey is UBVXCFUQZVGNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-6-5-8(10(14)15)3-4-9(6)16-11-13-12-7(2)17-11/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid?
3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid has a molecular weight of 250.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]benzoic acid is sourced from PubChem (CID 107672815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).