2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C13H14N4O3S2 — CID 119245230

IUPAC2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)NCc2nc(C(=O)O)cs2)n1
InChIInChI=1S/C13H14N4O3S2/c1-7-3-8(2)16-13(15-7)22-6-10(18)14-4-11-17-9(5-21-11)12(19)20/h3,5H,4,6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyQKFDHTHIWODMLQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.66
Rot. Bonds6

About 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245230) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245230
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)NCc2nc(C(=O)O)cs2)n1
InChIInChI=1S/C13H14N4O3S2/c1-7-3-8(2)16-13(15-7)22-6-10(18)14-4-11-17-9(5-21-11)12(19)20/h3,5H,4,6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyQKFDHTHIWODMLQ-UHFFFAOYSA-N
XLogP1.66
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
CID 34071150
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 47095842
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119246211
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid
CID 119250170
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380470

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245230) is 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(C)nc(SCC(=O)NCc2nc(C(=O)O)cs2)n1.
What is the InChIKey of 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QKFDHTHIWODMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-7-3-8(2)16-13(15-7)22-6-10(18)14-4-11-17-9(5-21-11)12(19)20/h3,5H,4,6H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).