4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid

C11H15NO2S — CID 79817710

IUPAC4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid
SMILESCC(C)(C)c1csc(CC=CC(=O)O)n1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)8-7-15-9(12-8)5-4-6-10(13)14/h4,6-7H,5H2,1-3H3,(H,13,14)
InChIKeyPBKQBJKJJMICMB-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.62
Rot. Bonds3

About 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid

4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid (PubChem CID 79817710) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid
PubChem CID79817710
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid
SMILESCC(C)(C)c1csc(CC=CC(=O)O)n1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)8-7-15-9(12-8)5-4-6-10(13)14/h4,6-7H,5H2,1-3H3,(H,13,14)
InChIKeyPBKQBJKJJMICMB-UHFFFAOYSA-N
XLogP2.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid?
The IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid (CID 79817710) is 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid?
The canonical SMILES for 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid is CC(C)(C)c1csc(CC=CC(=O)O)n1.
What is the InChIKey of 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid?
The InChIKey is PBKQBJKJJMICMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(2,3)8-7-15-9(12-8)5-4-6-10(13)14/h4,6-7H,5H2,1-3H3,(H,13,14).
What are the key properties of 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid?
4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1,3-thiazol-2-yl)but-2-enoic acid is sourced from PubChem (CID 79817710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).