2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile

C12H7FN2OS — CID 8010364

IUPAC2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCC1=NC(=O)/C(=C/c2ccc(F)cc2)S1
InChIInChI=1S/C12H7FN2OS/c13-9-3-1-8(2-4-9)7-10-12(16)15-11(17-10)5-6-14/h1-4,7H,5H2/b10-7-
InChIKeyNPOWGQJAFLUTTG-YFHOEESVSA-N
MW246.27 g/mol
LogP2.75
Rot. Bonds2

About 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile

2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile (PubChem CID 8010364) has the molecular formula C12H7FN2OS and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile
PubChem CID8010364
Molecular FormulaC12H7FN2OS
Molecular Weight246.27 g/mol
Exact Mass246.03
IUPAC Name2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCC1=NC(=O)/C(=C/c2ccc(F)cc2)S1
InChIInChI=1S/C12H7FN2OS/c13-9-3-1-8(2-4-9)7-10-12(16)15-11(17-10)5-6-14/h1-4,7H,5H2/b10-7-
InChIKeyNPOWGQJAFLUTTG-YFHOEESVSA-N
XLogP2.75
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.75
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 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile (CID 8010364) is 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile is N#CCC1=NC(=O)/C(=C/c2ccc(F)cc2)S1.
What is the InChIKey of 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is NPOWGQJAFLUTTG-YFHOEESVSA-N. The full InChI is InChI=1S/C12H7FN2OS/c13-9-3-1-8(2-4-9)7-10-12(16)15-11(17-10)5-6-14/h1-4,7H,5H2/b10-7-.
What are the key properties of 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile?
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 246.27 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 8010364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).