4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid

C8H11NO4S2 — CID 117216456

IUPAC4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1cnsc1C(=O)O
InChIInChI=1S/C8H11NO4S2/c1-5(2)15(12,13)4-6-3-9-14-7(6)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyZRQMYFYXUCRKFQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.16
Rot. Bonds4

About 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid

4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 117216456) has the molecular formula C8H11NO4S2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid
PubChem CID117216456
Molecular FormulaC8H11NO4S2
Molecular Weight249.31 g/mol
Exact Mass249.01
IUPAC Name4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1cnsc1C(=O)O
InChIInChI=1S/C8H11NO4S2/c1-5(2)15(12,13)4-6-3-9-14-7(6)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyZRQMYFYXUCRKFQ-UHFFFAOYSA-N
XLogP1.16
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 60872303
4-(propan-2-ylsulfonylmethyl)-1,2-oxazol-5-amine
CID 117216202
4-fluoro-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 60874570
1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid
CID 117215953
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid
CID 117182128
4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid
CID 83967214
2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid
CID 117221683
2-bromo-5-(propan-2-ylsulfonylmethyl)-1,3-thiazole
CID 117192612
2-[4-propan-2-yl-2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid
CID 82434518
1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
CID 117172113
4-(4-methylpiperazin-1-yl)-1,2-thiazole-5-carboxylic acid
CID 82391355

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid (CID 117216456) is 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid is CC(C)S(=O)(=O)Cc1cnsc1C(=O)O.
What is the InChIKey of 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is ZRQMYFYXUCRKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S2/c1-5(2)15(12,13)4-6-3-9-14-7(6)8(10)11/h3,5H,4H2,1-2H3,(H,10,11).
What are the key properties of 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid?
4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfonylmethyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117216456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).