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

C12H17NO2S — CID 115043230

IUPAC3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(C2(C)CCC2)sc1CCC(=O)O
InChIInChI=1S/C12H17NO2S/c1-8-9(4-5-10(14)15)16-11(13-8)12(2)6-3-7-12/h3-7H2,1-2H3,(H,14,15)
InChIKeyYFBIBQUJMOWZNO-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.91
Rot. Bonds4

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

3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 115043230) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID115043230
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid
SMILESCc1nc(C2(C)CCC2)sc1CCC(=O)O
InChIInChI=1S/C12H17NO2S/c1-8-9(4-5-10(14)15)16-11(13-8)12(2)6-3-7-12/h3-7H2,1-2H3,(H,14,15)
InChIKeyYFBIBQUJMOWZNO-UHFFFAOYSA-N
XLogP2.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid (CID 115043230) is 3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid is Cc1nc(C2(C)CCC2)sc1CCC(=O)O.
What is the InChIKey of 3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is YFBIBQUJMOWZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-9(4-5-10(14)15)16-11(13-8)12(2)6-3-7-12/h3-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid?
3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 115043230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).