4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid

C8H12N2O3S2 — CID 103266185

IUPAC4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)CCNCc1csc(C(=O)O)n1
InChIInChI=1S/C8H12N2O3S2/c1-15(13)3-2-9-4-6-5-14-7(10-6)8(11)12/h5,9H,2-4H2,1H3,(H,11,12)
InChIKeyOIADEMOKDKOQJM-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.31
Rot. Bonds6

About 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103266185) has the molecular formula C8H12N2O3S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103266185
Molecular FormulaC8H12N2O3S2
Molecular Weight248.33 g/mol
Exact Mass248.03
IUPAC Name4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)CCNCc1csc(C(=O)O)n1
InChIInChI=1S/C8H12N2O3S2/c1-15(13)3-2-9-4-6-5-14-7(10-6)8(11)12/h5,9H,2-4H2,1H3,(H,11,12)
InChIKeyOIADEMOKDKOQJM-UHFFFAOYSA-N
XLogP0.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266588
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[[2-(3,5-difluorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249016
4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 114175672
4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249352
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103237562
4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 106004066
4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103252770
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103266185) is 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid is CS(=O)CCNCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is OIADEMOKDKOQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S2/c1-15(13)3-2-9-4-6-5-14-7(10-6)8(11)12/h5,9H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103266185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).