2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile

C11H14N2O2S — CID 144751400

IUPAC2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.CCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C7H9NO2S.C4H5N/c1-3-5-8-4(2)6(11-5)7(9)10;1-4(2)3-5/h3H2,1-2H3,(H,9,10);1H2,2H3
InChIKeyXTYCDALBHJXYJE-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.80
Rot. Bonds2

About 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile

2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile (PubChem CID 144751400) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile.

Molecular Properties

Compound Name2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile
PubChem CID144751400
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.CCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C7H9NO2S.C4H5N/c1-3-5-8-4(2)6(11-5)7(9)10;1-4(2)3-5/h3H2,1-2H3,(H,9,10);1H2,2H3
InChIKeyXTYCDALBHJXYJE-UHFFFAOYSA-N
XLogP2.80
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile?
The IUPAC name of 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile (CID 144751400) is 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile.
What is the SMILES notation for 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile?
The canonical SMILES for 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile is C=C(C)C#N.CCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile?
The InChIKey is XTYCDALBHJXYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.C4H5N/c1-3-5-8-4(2)6(11-5)7(9)10;1-4(2)3-5/h3H2,1-2H3,(H,9,10);1H2,2H3.
What are the key properties of 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile?
2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile has a molecular weight of 238.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-1,3-thiazole-5-carboxylic acid;2-methylprop-2-enenitrile is sourced from PubChem (CID 144751400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).