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

C10H12N2O2S — CID 103485638

IUPAC3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C#N)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C10H12N2O2S/c1-10(2,6-11)9-12-7(5-15-9)3-4-8(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyJRTBBNMRLISGKJ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.96
Rot. Bonds4

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

3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103485638) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103485638
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C)(C#N)c1nc(CCC(=O)O)cs1
InChIInChI=1S/C10H12N2O2S/c1-10(2,6-11)9-12-7(5-15-9)3-4-8(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyJRTBBNMRLISGKJ-UHFFFAOYSA-N
XLogP1.96
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-(2-methylpropyl)-1,3-thiazol-2-yl]propanenitrile
CID 116865207
2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 103097342
3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485574
2-[4-(3-aminopentan-3-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097442
2-[4-[(butan-2-ylamino)methyl]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097439
2-amino-2-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 103097346
3-[2-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487617
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485219
3-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 39237748
3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 82501467

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid (CID 103485638) is 3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid is CC(C)(C#N)c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is JRTBBNMRLISGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-10(2,6-11)9-12-7(5-15-9)3-4-8(13)14/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 224.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103485638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).