(4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C11H8FNO2S2 — CID 70951065

IUPAC(4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C/c2cc(F)ccc2O)C(=O)S1
InChIInChI=1S/C11H8FNO2S2/c1-16-11-13-8(10(15)17-11)5-6-4-7(12)2-3-9(6)14/h2-5,14H,1H3/b8-5+
InChIKeyUFBXWFXIVRNPRY-VMPITWQZSA-N
MW269.32 g/mol
LogP2.86
Rot. Bonds1

About (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

(4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 70951065) has the molecular formula C11H8FNO2S2 and a molecular weight of 269.32 g/mol. Its IUPAC name is (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID70951065
Molecular FormulaC11H8FNO2S2
Molecular Weight269.32 g/mol
Exact Mass269.00
IUPAC Name(4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C/c2cc(F)ccc2O)C(=O)S1
InChIInChI=1S/C11H8FNO2S2/c1-16-11-13-8(10(15)17-11)5-6-4-7(12)2-3-9(6)14/h2-5,14H,1H3/b8-5+
InChIKeyUFBXWFXIVRNPRY-VMPITWQZSA-N
XLogP2.86
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-(ethylsulfanyl)-1,3-thiazol-5(4H)-one
CID 5322384
(4E)-4-[(2-methoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 750509
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-4-one
CID 44187145
(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-4-one
CID 44189649
(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 57948424
5-[(5-Fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68628298
5-[(4-Fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68637695
(5Z)-5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68639841
5-[(4-Fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68639843
1-[(5-Fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 90710903
(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methoxy-1,3-thiazol-4-one
CID 143842360
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 11075920

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 70951065) is (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C/c2cc(F)ccc2O)C(=O)S1.
What is the InChIKey of (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is UFBXWFXIVRNPRY-VMPITWQZSA-N. The full InChI is InChI=1S/C11H8FNO2S2/c1-16-11-13-8(10(15)17-11)5-6-4-7(12)2-3-9(6)14/h2-5,14H,1H3/b8-5+.
What are the key properties of (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 269.32 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 70951065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).