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

C22H12F2N4OS — CID 139233738

IUPAC2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile
SMILESN#CC(C#N)C(c1ccc(F)cc1)C(C#N)C1=NC(=O)/C(=C/c2ccc(F)cc2)S1
InChIInChI=1S/C22H12F2N4OS/c23-16-5-1-13(2-6-16)9-19-21(29)28-22(30-19)18(12-27)20(15(10-25)11-26)14-3-7-17(24)8-4-14/h1-9,15,18,20H/b19-9-
InChIKeyNVXGQSGXAFCUQP-OCKHKDLRSA-N
MW418.43 g/mol
LogP4.56
Rot. Bonds5

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

2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile (PubChem CID 139233738) has the molecular formula C22H12F2N4OS and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile
PubChem CID139233738
Molecular FormulaC22H12F2N4OS
Molecular Weight418.43 g/mol
Exact Mass418.07
IUPAC Name2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile
SMILESN#CC(C#N)C(c1ccc(F)cc1)C(C#N)C1=NC(=O)/C(=C/c2ccc(F)cc2)S1
InChIInChI=1S/C22H12F2N4OS/c23-16-5-1-13(2-6-16)9-19-21(29)28-22(30-19)18(12-27)20(15(10-25)11-26)14-3-7-17(24)8-4-14/h1-9,15,18,20H/b19-9-
InChIKeyNVXGQSGXAFCUQP-OCKHKDLRSA-N
XLogP4.56
TPSA100.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile (CID 139233738) is 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile is N#CC(C#N)C(c1ccc(F)cc1)C(C#N)C1=NC(=O)/C(=C/c2ccc(F)cc2)S1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile?
The InChIKey is NVXGQSGXAFCUQP-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H12F2N4OS/c23-16-5-1-13(2-6-16)9-19-21(29)28-22(30-19)18(12-27)20(15(10-25)11-26)14-3-7-17(24)8-4-14/h1-9,15,18,20H/b19-9-.
What are the key properties of 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile?
2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile has a molecular weight of 418.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]propane-1,1,3-tricarbonitrile is sourced from PubChem (CID 139233738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).