(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

C11H8FNOS2 — CID 125477626

IUPAC(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2cccc(F)c2)S1
InChIInChI=1S/C11H8FNOS2/c1-15-11-13-10(14)9(16-11)6-7-3-2-4-8(12)5-7/h2-6H,1H3/b9-6-
InChIKeyKUPGTYNEMBEYDJ-TWGQIWQCSA-N
MW253.32 g/mol
LogP3.16
Rot. Bonds1

About (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 125477626) has the molecular formula C11H8FNOS2 and a molecular weight of 253.32 g/mol. Its IUPAC name is (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID125477626
Molecular FormulaC11H8FNOS2
Molecular Weight253.32 g/mol
Exact Mass253.00
IUPAC Name(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2cccc(F)c2)S1
InChIInChI=1S/C11H8FNOS2/c1-15-11-13-10(14)9(16-11)6-7-3-2-4-8(12)5-7/h2-6H,1H3/b9-6-
InChIKeyKUPGTYNEMBEYDJ-TWGQIWQCSA-N
XLogP3.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 125477626) is (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)/C(=C/c2cccc(F)c2)S1.
What is the InChIKey of (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is KUPGTYNEMBEYDJ-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H8FNOS2/c1-15-11-13-10(14)9(16-11)6-7-3-2-4-8(12)5-7/h2-6H,1H3/b9-6-.
What are the key properties of (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 253.32 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 125477626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).