(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one

C6H5NO2S — CID 64993709

IUPAC(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/O)c1nccs1
InChIInChI=1S/C6H5NO2S/c8-3-1-5(9)6-7-2-4-10-6/h1-4,8H/b3-1+
InChIKeyFOCCELPTNFEBEY-HNQUOIGGSA-N
MW155.18 g/mol
LogP1.40
Rot. Bonds2

About (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one

(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 64993709) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one
PubChem CID64993709
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/O)c1nccs1
InChIInChI=1S/C6H5NO2S/c8-3-1-5(9)6-7-2-4-10-6/h1-4,8H/b3-1+
InChIKeyFOCCELPTNFEBEY-HNQUOIGGSA-N
XLogP1.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-bis(methylsulfanyl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 2740108
(E)-3-(2-methylpyrazol-3-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 122635097
CID 69459233
CID 69459233
potassium;hydride;1,3-thiazole-2-carboxylic acid
CID 174946287
1-(1,3-thiazol-2-yl)-2-(triphenyl-λ5-phosphanylidene)ethanone
CID 11728794
carbanide;1,3-thiazole-2-carbonylazanide;tungsten(2+)
CID 178117150
2-chloro-1-(1,3-thiazol-2-yl)ethanone
CID 22498777
(Z)-2-(1,3-thiazol-2-yl)but-2-enediamide
CID 134348804
(Z)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 10451600
N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 75407242
hydroxymethyl 1,3-thiazole-2-carboxylate
CID 145074713
N-(aminomethyl)-1,3-thiazole-2-carboxamide
CID 123824838

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 64993709) is (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one is O=C(/C=C/O)c1nccs1.
What is the InChIKey of (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
The InChIKey is FOCCELPTNFEBEY-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H5NO2S/c8-3-1-5(9)6-7-2-4-10-6/h1-4,8H/b3-1+.
What are the key properties of (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one?
(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 155.18 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 64993709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).