2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid

C12H19NO2S — CID 79817832

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
SMILESCCC(Cc1nc(C(C)(C)C)cs1)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-5-8(11(14)15)6-10-13-9(7-16-10)12(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyAORMNSXGJDCVFZ-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.09
Rot. Bonds4

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

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid (PubChem CID 79817832) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
PubChem CID79817832
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid
SMILESCCC(Cc1nc(C(C)(C)C)cs1)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-5-8(11(14)15)6-10-13-9(7-16-10)12(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyAORMNSXGJDCVFZ-UHFFFAOYSA-N
XLogP3.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid (CID 79817832) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid is CCC(Cc1nc(C(C)(C)C)cs1)C(=O)O.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid?
The InChIKey is AORMNSXGJDCVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-5-8(11(14)15)6-10-13-9(7-16-10)12(2,3)4/h7-8H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid has a molecular weight of 241.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]butanoic acid is sourced from PubChem (CID 79817832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).