2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid

C11H14N2O2S — CID 103097342

IUPAC2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C#N)c1nc(C(C)(C)C(=O)O)cs1
InChIInChI=1S/C11H14N2O2S/c1-10(2,6-12)8-13-7(5-16-8)11(3,4)9(14)15/h5H,1-4H3,(H,14,15)
InChIKeyLULXMBDSQSFEIG-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.31
Rot. Bonds3

About 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid

2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid (PubChem CID 103097342) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
PubChem CID103097342
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C#N)c1nc(C(C)(C)C(=O)O)cs1
InChIInChI=1S/C11H14N2O2S/c1-10(2,6-12)8-13-7(5-16-8)11(3,4)9(14)15/h5H,1-4H3,(H,14,15)
InChIKeyLULXMBDSQSFEIG-UHFFFAOYSA-N
XLogP2.31
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-aminopentan-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097442
3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485638
2-amino-2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 103097346
2-methyl-2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 113369888
2-methyl-2-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanenitrile
CID 116865207
2-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369939
2-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 116889189
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369833
2-[2-(5-ethylfuran-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369795
2-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 116705312
2-methyl-2-[2-(2,4,6-trifluorophenyl)-1,3-thiazol-4-yl]propanoic acid
CID 107920304
2-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097424

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid (CID 103097342) is 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid is CC(C)(C#N)c1nc(C(C)(C)C(=O)O)cs1.
What is the InChIKey of 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
The InChIKey is LULXMBDSQSFEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-10(2,6-12)8-13-7(5-16-8)11(3,4)9(14)15/h5H,1-4H3,(H,14,15).
What are the key properties of 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid?
2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 103097342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).