2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid

C9H11NO2S2 — CID 115037360

IUPAC2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2CCCS2)c(C(=O)O)s1
InChIInChI=1S/C9H11NO2S2/c1-5-10-7(6-3-2-4-13-6)8(14-5)9(11)12/h6H,2-4H2,1H3,(H,11,12)
InChIKeyFTGIXFKHQXTMFS-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.72
Rot. Bonds2

About 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid

2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 115037360) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID115037360
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2CCCS2)c(C(=O)O)s1
InChIInChI=1S/C9H11NO2S2/c1-5-10-7(6-3-2-4-13-6)8(14-5)9(11)12/h6H,2-4H2,1H3,(H,11,12)
InChIKeyFTGIXFKHQXTMFS-UHFFFAOYSA-N
XLogP2.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 80620012
2-methyl-4-piperidin-4-yl-1,3-thiazole-5-carboxylic acid
CID 105484003
4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 115048834
4-(thian-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115037359
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
2-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 80620104
2-chloro-4-cyclobutyl-1,3-thiazole-5-carboxylic acid
CID 105471885
4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 80586724
4-amino-6-methyl-2-(thiolan-2-yl)pyrimidine-5-carboxamide
CID 116648082
4-cyclohexyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226726
(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
CID 96621503
(2,4-dimethyl-1,3-thiazol-5-yl)-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129430279

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid (CID 115037360) is 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid is Cc1nc(C2CCCS2)c(C(=O)O)s1.
What is the InChIKey of 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FTGIXFKHQXTMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-5-10-7(6-3-2-4-13-6)8(14-5)9(11)12/h6H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid?
2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 229.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115037360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).