3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid

C12H12N2O2S — CID 116889238

IUPAC3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C12H12N2O2S/c1-8(5-11(15)16)10-7-17-12(14-10)9-3-2-4-13-6-9/h2-4,6-8H,5H2,1H3,(H,15,16)
InChIKeyQYCHRHZHHXWRRS-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.78
Rot. Bonds4

About 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid

3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid (PubChem CID 116889238) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid
PubChem CID116889238
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C12H12N2O2S/c1-8(5-11(15)16)10-7-17-12(14-10)9-3-2-4-13-6-9/h2-4,6-8H,5H2,1H3,(H,15,16)
InChIKeyQYCHRHZHHXWRRS-UHFFFAOYSA-N
XLogP2.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)butan-1-ol
CID 116891375
(2-pyridin-3-yl-1,3-thiazol-4-yl)methanediol
CID 130242448
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 116889223
N-ethyl-1-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanamine
CID 64542865
(2S)-2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)amino]propanoic acid
CID 151833178
1-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 22888692
bis(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 175265157
3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid
CID 116889231
3-[propan-2-yl-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119207601
2-[butan-2-yl-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetic acid
CID 119955179
3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 82032648
(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 92942450

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid?
The IUPAC name of 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid (CID 116889238) is 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid.
What is the SMILES notation for 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid?
The canonical SMILES for 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid is CC(CC(=O)O)c1csc(-c2cccnc2)n1.
What is the InChIKey of 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid?
The InChIKey is QYCHRHZHHXWRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(5-11(15)16)10-7-17-12(14-10)9-3-2-4-13-6-9/h2-4,6-8H,5H2,1H3,(H,15,16).
What are the key properties of 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid?
3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid is sourced from PubChem (CID 116889238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).