2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid

C8H11NO2S2 — CID 65134443

IUPAC2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)SCc1nc(C(=O)O)cs1
InChIInChI=1S/C8H11NO2S2/c1-5(2)12-4-7-9-6(3-13-7)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyJUZNHISNFYARIG-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.48
Rot. Bonds4

About 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid

2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 65134443) has the molecular formula C8H11NO2S2 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID65134443
Molecular FormulaC8H11NO2S2
Molecular Weight217.31 g/mol
Exact Mass217.02
IUPAC Name2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)SCc1nc(C(=O)O)cs1
InChIInChI=1S/C8H11NO2S2/c1-5(2)12-4-7-9-6(3-13-7)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyJUZNHISNFYARIG-UHFFFAOYSA-N
XLogP2.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 66052850
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 107886516
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569265
2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 99605644
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159949

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid (CID 65134443) is 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid is CC(C)SCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JUZNHISNFYARIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S2/c1-5(2)12-4-7-9-6(3-13-7)8(10)11/h3,5H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid?
2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 217.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 65134443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).