3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid

C11H10N2O2S — CID 22229291

IUPAC3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid
SMILESCc1ccc(-c2nsc(C(=O)O)n2)cc1C
InChIInChI=1S/C11H10N2O2S/c1-6-3-4-8(5-7(6)2)9-12-10(11(14)15)16-13-9/h3-5H,1-2H3,(H,14,15)
InChIKeyZKDXGTJQLZXSEE-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.52
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid

3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid (PubChem CID 22229291) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid
PubChem CID22229291
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid
SMILESCc1ccc(-c2nsc(C(=O)O)n2)cc1C
InChIInChI=1S/C11H10N2O2S/c1-6-3-4-8(5-7(6)2)9-12-10(11(14)15)16-13-9/h3-5H,1-2H3,(H,14,15)
InChIKeyZKDXGTJQLZXSEE-UHFFFAOYSA-N
XLogP2.52
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-1,2,4-thiadiazole-5-carboxylic acid
CID 22229304
4-(3,4-dimethylphenyl)thiadiazole-5-carboxylic acid
CID 65207594
2-(3,4-dimethylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 123624299
3-(2,4-dichlorophenyl)-1,2,4-thiadiazole-5-carboxylic acid
CID 22229255
5-(3,4-dimethylphenyl)-2-methyl-1,3-oxazole-4-carboxylic acid
CID 67232459
ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 53404615
4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboxamide
CID 19375996
2-(3,4-dimethylphenyl)-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine
CID 118404990
ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
CID 16756770
4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]amino]benzoic acid
CID 780810
(2R)-2-(3,4-dimethylphenoxy)-N-[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]propanamide
CID 35343072
4-(3,4-dimethylphenyl)-4-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)butanamide
CID 55819469

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid (CID 22229291) is 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid is Cc1ccc(-c2nsc(C(=O)O)n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid?
The InChIKey is ZKDXGTJQLZXSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-6-3-4-8(5-7(6)2)9-12-10(11(14)15)16-13-9/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid?
3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1,2,4-thiadiazole-5-carboxylic acid is sourced from PubChem (CID 22229291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).