(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid

C8H9NO2S — CID 82514719

IUPAC(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C8H9NO2S/c1-2-7-9-5-6(12-7)3-4-8(10)11/h3-5H,2H2,1H3,(H,10,11)/b4-3+
InChIKeyWPWYXVQLYFFRRJ-ONEGZZNKSA-N
MW183.23 g/mol
LogP1.80
Rot. Bonds3

About (E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid

(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid (PubChem CID 82514719) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
PubChem CID82514719
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
SMILESCCc1ncc(/C=C/C(=O)O)s1
InChIInChI=1S/C8H9NO2S/c1-2-7-9-5-6(12-7)3-4-8(10)11/h3-5H,2H2,1H3,(H,10,11)/b4-3+
InChIKeyWPWYXVQLYFFRRJ-ONEGZZNKSA-N
XLogP1.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.80
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-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid (CID 82514719) is (E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid is CCc1ncc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
The InChIKey is WPWYXVQLYFFRRJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-7-9-5-6(12-7)3-4-8(10)11/h3-5H,2H2,1H3,(H,10,11)/b4-3+.
What are the key properties of (E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid?
(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid has a molecular weight of 183.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82514719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).