4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid

C10H15NO3S2 — CID 107753232

IUPAC4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(C)C(C)S(=O)Cc1csc(C(=O)O)n1
InChIInChI=1S/C10H15NO3S2/c1-6(2)7(3)16(14)5-8-4-15-9(11-8)10(12)13/h4,6-7H,5H2,1-3H3,(H,12,13)
InChIKeyUUZPZMASDCIJIL-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.13
Rot. Bonds5

About 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid

4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 107753232) has the molecular formula C10H15NO3S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID107753232
Molecular FormulaC10H15NO3S2
Molecular Weight261.37 g/mol
Exact Mass261.05
IUPAC Name4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(C)C(C)S(=O)Cc1csc(C(=O)O)n1
InChIInChI=1S/C10H15NO3S2/c1-6(2)7(3)16(14)5-8-4-15-9(11-8)10(12)13/h4,6-7H,5H2,1-3H3,(H,12,13)
InChIKeyUUZPZMASDCIJIL-UHFFFAOYSA-N
XLogP2.13
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107753153
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61024778
4-(cyclopentylmethylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
CID 55179467
4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107746403
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]butanoic acid
CID 66115944
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 62773649
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid (CID 107753232) is 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid is CC(C)C(C)S(=O)Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is UUZPZMASDCIJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S2/c1-6(2)7(3)16(14)5-8-4-15-9(11-8)10(12)13/h4,6-7H,5H2,1-3H3,(H,12,13).
What are the key properties of 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid?
4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-ylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 107753232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).