2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C9H13NO2S2 — CID 114359771

IUPAC2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCSCc1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C9H13NO2S2/c1-5(2)7-8(9(11)12)14-6(10-7)4-13-3/h5H,4H2,1-3H3,(H,11,12)
InChIKeyZYWCWUOBOMWNQQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.83
Rot. Bonds4

About 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 114359771) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID114359771
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCSCc1nc(C(C)C)c(C(=O)O)s1
InChIInChI=1S/C9H13NO2S2/c1-5(2)7-8(9(11)12)14-6(10-7)4-13-3/h5H,4H2,1-3H3,(H,11,12)
InChIKeyZYWCWUOBOMWNQQ-UHFFFAOYSA-N
XLogP2.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359875
5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole
CID 82434358
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 103473433
N-[[2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82434348
1-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone
CID 82435157
2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359862
2-[2-(1,4-diazepan-1-yl)ethyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227570
1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone
CID 82434440
2-(1-amino-2,2-dimethylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114358550
2-(2-fluoro-6-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359820
2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114358432
4-ethyl-2-(ethylsulfanylmethyl)-1,3-thiazole-5-carboxylic acid
CID 104838393

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 114359771) is 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CSCc1nc(C(C)C)c(C(=O)O)s1.
What is the InChIKey of 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZYWCWUOBOMWNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-5(2)7-8(9(11)12)14-6(10-7)4-13-3/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 231.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).