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

C10H15NO4S3 — CID 65094322

IUPAC2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCS(=O)(=O)CCCSc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C10H15NO4S3/c1-3-18(14,15)6-4-5-16-10-11-7(2)8(17-10)9(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyTUZKKJBWYMUYAW-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.07
Rot. Bonds7

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

2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 65094322) has the molecular formula C10H15NO4S3 and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID65094322
Molecular FormulaC10H15NO4S3
Molecular Weight309.43 g/mol
Exact Mass309.02
IUPAC Name2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCS(=O)(=O)CCCSc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C10H15NO4S3/c1-3-18(14,15)6-4-5-16-10-11-7(2)8(17-10)9(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyTUZKKJBWYMUYAW-UHFFFAOYSA-N
XLogP2.07
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-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

4-methyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 64554779
4-methyl-2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-thiazole-5-carboxylic acid
CID 65158383
2-butylsulfanyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 2196390
1-(2-ethylsulfanyl-4-methyl-1,3-thiazol-5-yl)ethanone
CID 83881059
2-[(butylsulfonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55249373
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107347812
2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 112651713
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 102896273
methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate
CID 70914818
2-(3,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65417316
2,4-dimethyl-6-(3-methylsulfonylpropylsulfanyl)pyrimidine-5-carboxylic acid
CID 63190869

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 65094322) is 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid is CCS(=O)(=O)CCCSc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is TUZKKJBWYMUYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S3/c1-3-18(14,15)6-4-5-16-10-11-7(2)8(17-10)9(12)13/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 309.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 65094322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).