5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid

C6H4N2O2S — CID 82413415

IUPAC5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(C#N)c1C(=O)O
InChIInChI=1S/C6H4N2O2S/c1-3-5(6(9)10)4(2-7)11-8-3/h1H3,(H,9,10)
InChIKeyJZRFEVYJJZPHIR-UHFFFAOYSA-N
MW168.18 g/mol
LogP1.02
Rot. Bonds1

About 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid

5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 82413415) has the molecular formula C6H4N2O2S and a molecular weight of 168.18 g/mol. Its IUPAC name is 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID82413415
Molecular FormulaC6H4N2O2S
Molecular Weight168.18 g/mol
Exact Mass168.00
IUPAC Name5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(C#N)c1C(=O)O
InChIInChI=1S/C6H4N2O2S/c1-3-5(6(9)10)4(2-7)11-8-3/h1H3,(H,9,10)
InChIKeyJZRFEVYJJZPHIR-UHFFFAOYSA-N
XLogP1.02
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloro-4-cyanoanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107810494
5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107986520
5-[(3-cyanobenzoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397222
5-[2,2-dimethylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401922
5-[dimethylsulfamoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402264
6-cyano-2,4-dimethylpyridine-3-carboxylic acid
CID 57431550
3-methyl-5-(4-methylanilino)-1,2-thiazole-4-carboxylic acid
CID 79402442
3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid
CID 141055273
5-cyano-3-methyl-6-oxo-1H-pyridazine-4-carboxylic acid
CID 13333904
5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590
5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402258
3-methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402110

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid (CID 82413415) is 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(C#N)c1C(=O)O.
What is the InChIKey of 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is JZRFEVYJJZPHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2S/c1-3-5(6(9)10)4(2-7)11-8-3/h1H3,(H,9,10).
What are the key properties of 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid?
5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 168.18 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 82413415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).