4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid

C10H15NO4S2 — CID 114360459

IUPAC4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(CS(C)(=O)=O)sc1C(=O)O
InChIInChI=1S/C10H15NO4S2/c1-6(2)4-7-9(10(12)13)16-8(11-7)5-17(3,14)15/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyXYJICGOBHSMGSU-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.58
Rot. Bonds5

About 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid

4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360459) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360459
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(CS(C)(=O)=O)sc1C(=O)O
InChIInChI=1S/C10H15NO4S2/c1-6(2)4-7-9(10(12)13)16-8(11-7)5-17(3,14)15/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyXYJICGOBHSMGSU-UHFFFAOYSA-N
XLogP1.58
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358572
2-[2-(methylamino)ethyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358700
1-[4-(methoxymethyl)-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]ethanone
CID 82440757
2-(diethylamino)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360442
2-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360289
4-ethyl-2-(methylsulfonylmethyl)-1,3-thiazole-5-carbohydrazide
CID 82429378
2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360410
4-(methoxymethyl)-2-(sulfamoylmethyl)-1,3-thiazole-5-carboxylic acid
CID 114360077
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360466
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114359338
2-(2,3-dihydro-1H-inden-2-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360356
2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360366

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid (CID 114360459) is 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(CS(C)(=O)=O)sc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XYJICGOBHSMGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-6(2)4-7-9(10(12)13)16-8(11-7)5-17(3,14)15/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid?
4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(methylsulfonylmethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).