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

C12H10FNO2S2 — CID 68639843

IUPAC5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=Cc2ccc(F)c(C)c2O)S1
InChIInChI=1S/C12H10FNO2S2/c1-6-8(13)4-3-7(10(6)15)5-9-11(16)14-12(17-2)18-9/h3-5,15H,1-2H3
InChIKeyAFDXMDMXAOIQSM-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.17
Rot. Bonds1

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

5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 68639843) has the molecular formula C12H10FNO2S2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID68639843
Molecular FormulaC12H10FNO2S2
Molecular Weight283.35 g/mol
Exact Mass283.01
IUPAC Name5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=Cc2ccc(F)c(C)c2O)S1
InChIInChI=1S/C12H10FNO2S2/c1-6-8(13)4-3-7(10(6)15)5-9-11(16)14-12(17-2)18-9/h3-5,15H,1-2H3
InChIKeyAFDXMDMXAOIQSM-UHFFFAOYSA-N
XLogP3.17
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(3,5-ditert-butyl-4-hydroxybenzylidene)-2-(methylsulfanyl)-1,3-thiazol-4(5H)-one
CID 10406427
(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
(5Z)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 60089805
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
(4E)-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 70951065
(5Z)-2-(dimethylamino)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 70954084
5-[3-(3-Adamantan-1-yl-4-hydroxy-5-fluorophenyl)benzylidene]-2-methylsulfanyl-thiazol-4-one
CID 72645433
(5E)-5-[[3-[3-(1-adamantyl)-5-fluoro-4-hydroxyphenyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 88032050

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of 5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 68639843) is 5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for 5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)C(=Cc2ccc(F)c(C)c2O)S1.
What is the InChIKey of 5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is AFDXMDMXAOIQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S2/c1-6-8(13)4-3-7(10(6)15)5-9-11(16)14-12(17-2)18-9/h3-5,15H,1-2H3.
What are the key properties of 5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 283.35 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-hydroxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 68639843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).