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

C14H15NO2S — CID 116965761

IUPAC3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)(CC(=O)O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H15NO2S/c1-14(2,8-12(16)17)13-15-11(9-18-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyZGCLLGFTJGIZHF-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.56
Rot. Bonds4

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

3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid (PubChem CID 116965761) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
PubChem CID116965761
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid
SMILESCC(C)(CC(=O)O)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H15NO2S/c1-14(2,8-12(16)17)13-15-11(9-18-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyZGCLLGFTJGIZHF-UHFFFAOYSA-N
XLogP3.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid (CID 116965761) is 3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid is CC(C)(CC(=O)O)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid?
The InChIKey is ZGCLLGFTJGIZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-14(2,8-12(16)17)13-15-11(9-18-13)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid?
3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-phenyl-1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 116965761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).