3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid

C12H14N2O2S — CID 136988866

IUPAC3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid
SMILESCC(C)(CC(=O)O)c1csc(-c2cc[nH]c2)n1
InChIInChI=1S/C12H14N2O2S/c1-12(2,5-10(15)16)9-7-17-11(14-9)8-3-4-13-6-8/h3-4,6-7,13H,5H2,1-2H3,(H,15,16)
InChIKeyQRRQLNJYXCJPRQ-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.89
Rot. Bonds4

About 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid

3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 136988866) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid
PubChem CID136988866
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid
SMILESCC(C)(CC(=O)O)c1csc(-c2cc[nH]c2)n1
InChIInChI=1S/C12H14N2O2S/c1-12(2,5-10(15)16)9-7-17-11(14-9)8-3-4-13-6-8/h3-4,6-7,13H,5H2,1-2H3,(H,15,16)
InChIKeyQRRQLNJYXCJPRQ-UHFFFAOYSA-N
XLogP2.89
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]methanol
CID 136988851
methyl 2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]acetate
CID 136988898
3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
CID 116965761
methyl 3-methyl-2-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoate
CID 136989001
4-(2-methylbutan-2-yl)-2-pyridin-4-yl-1,3-thiazole
CID 70810015
2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 82292777
4-(piperidin-4-ylmethyl)-2-(1H-pyrrol-3-yl)-1,3-thiazole
CID 136988832
2-[2-(5-ethylfuran-2-yl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369795
4-tert-butyl-2-phenyl-1,3-thiazole
CID 608825
2-[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 94707671
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate
CID 157486388
2-[2-(4-fluoro-3-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 107922554

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid (CID 136988866) is 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid is CC(C)(CC(=O)O)c1csc(-c2cc[nH]c2)n1.
What is the InChIKey of 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is QRRQLNJYXCJPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-12(2,5-10(15)16)9-7-17-11(14-9)8-3-4-13-6-8/h3-4,6-7,13H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid?
3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(1H-pyrrol-3-yl)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 136988866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).