3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid

C13H16N2O2S — CID 82501467

IUPAC3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cc(-c2nc(CCC(=O)O)cs2)c(C)n1C
InChIInChI=1S/C13H16N2O2S/c1-8-6-11(9(2)15(8)3)13-14-10(7-18-13)4-5-12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyDOUDMHHNQKNKIE-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.78
Rot. Bonds4

About 3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 82501467) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID82501467
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cc(-c2nc(CCC(=O)O)cs2)c(C)n1C
InChIInChI=1S/C13H16N2O2S/c1-8-6-11(9(2)15(8)3)13-14-10(7-18-13)4-5-12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyDOUDMHHNQKNKIE-UHFFFAOYSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(6-methoxypyrimidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(2-methyl-1-benzofuran-3-yl)-1,3-thiazol-4-yl]propanoic acid
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3-[2-(2-cyanopropan-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485638
3-[2-[ethyl(propyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486149
3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid (CID 82501467) is 3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid is Cc1cc(-c2nc(CCC(=O)O)cs2)c(C)n1C.
What is the InChIKey of 3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is DOUDMHHNQKNKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8-6-11(9(2)15(8)3)13-14-10(7-18-13)4-5-12(16)17/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 264.35 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-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 82501467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).