3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile

C21H21N4O2S+ — CID 7025052

IUPAC3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
SMILESN#CCC[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)S2)CC1
InChIInChI=1S/C21H20N4O2S/c22-9-4-10-24-11-13-25(14-12-24)21-23-20(26)19(28-21)15-17-7-8-18(27-17)16-5-2-1-3-6-16/h1-3,5-8,15H,4,10-14H2/p+1/b19-15+
InChIKeyYTDPXIMEWMDLHJ-XDJHFCHBSA-O
MW393.49 g/mol
LogP2.03
Rot. Bonds4

About 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile

3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile (PubChem CID 7025052) has the molecular formula C21H21N4O2S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
PubChem CID7025052
Molecular FormulaC21H21N4O2S+
Molecular Weight393.49 g/mol
Exact Mass393.14
IUPAC Name3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
SMILESN#CCC[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)S2)CC1
InChIInChI=1S/C21H20N4O2S/c22-9-4-10-24-11-13-25(14-12-24)21-23-20(26)19(28-21)15-17-7-8-18(27-17)16-5-2-1-3-6-16/h1-3,5-8,15H,4,10-14H2/p+1/b19-15+
InChIKeyYTDPXIMEWMDLHJ-XDJHFCHBSA-O
XLogP2.03
TPSA74.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 936576
2-morpholin-4-yl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 3126408
(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 2027541
3-[4-[5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3136009
3-[4-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 34879940
3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
CID 2136574
3-[4-[5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 3926397
2-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 2905221
5-[(5-phenylfuran-2-yl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 4613108
3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
CID 3135992
2-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1423604
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 7655270

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile (CID 7025052) is 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile is N#CCC[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4)o3)S2)CC1.
What is the InChIKey of 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile?
The InChIKey is YTDPXIMEWMDLHJ-XDJHFCHBSA-O. The full InChI is InChI=1S/C21H20N4O2S/c22-9-4-10-24-11-13-25(14-12-24)21-23-20(26)19(28-21)15-17-7-8-18(27-17)16-5-2-1-3-6-16/h1-3,5-8,15H,4,10-14H2/p+1/b19-15+.
What are the key properties of 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile?
3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile has a molecular weight of 393.49 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 7025052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).