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

C10H13NO2S — CID 116868027

IUPAC(E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCC(C)(C)c1csc(/C=C/C(=O)O)n1
InChIInChI=1S/C10H13NO2S/c1-10(2,3)7-6-14-8(11-7)4-5-9(12)13/h4-6H,1-3H3,(H,12,13)/b5-4+
InChIKeyXATZKIZPHFJSEG-SNAWJCMRSA-N
MW211.29 g/mol
LogP2.54
Rot. Bonds2

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

(E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid (PubChem CID 116868027) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid
PubChem CID116868027
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid
SMILESCC(C)(C)c1csc(/C=C/C(=O)O)n1
InChIInChI=1S/C10H13NO2S/c1-10(2,3)7-6-14-8(11-7)4-5-9(12)13/h4-6H,1-3H3,(H,12,13)/b5-4+
InChIKeyXATZKIZPHFJSEG-SNAWJCMRSA-N
XLogP2.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.54
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 (E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid (CID 116868027) is (E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid is CC(C)(C)c1csc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid?
The InChIKey is XATZKIZPHFJSEG-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-10(2,3)7-6-14-8(11-7)4-5-9(12)13/h4-6H,1-3H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid?
(E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butyl-1,3-thiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 116868027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).