3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

C22H19F3N4O2S — CID 6525819

IUPAC3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)16-4-1-3-15(13-16)18-6-5-17(31-18)14-19-20(30)27-21(32-19)29-11-9-28(10-12-29)8-2-7-26/h1,3-6,13-14H,2,8-12H2/b19-14+
InChIKeyCIVNXJZKLVLZFZ-XMHGGMMESA-N
MW460.48 g/mol
LogP4.47
Rot. Bonds4

About 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile

3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (PubChem CID 6525819) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
PubChem CID6525819
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)16-4-1-3-15(13-16)18-6-5-17(31-18)14-19-20(30)27-21(32-19)29-11-9-28(10-12-29)8-2-7-26/h1,3-6,13-14H,2,8-12H2/b19-14+
InChIKeyCIVNXJZKLVLZFZ-XMHGGMMESA-N
XLogP4.47
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-2-morpholino-5-((5-(o-tolyl)furan-2-yl)methylene)thiazol-4(5H)-one
CID 1115801
Thiazolidin-4-one, 3-ethyl-2-ethylimino-5-[5-(4-fluorophenyl)furan-2-ylmethylene]-
CID 5292876
2-Morpholin-4-yl-5-(5-p-tolyl-furan-2-ylmethylene)-thiazol-4-one
CID 1115796
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1129056
2-(4-Acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 4619613
(2Z,5Z)-3-ethyl-2-(ethylimino)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}-1,3-thiazolidin-4-one
CID 6978464
(5Z)-3-ethyl-2-ethylimino-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 92860971
(5Z)-2-morpholin-4-yl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 775541
(E)-2-(4-acetylpiperazin-1-yl)-5-((5-(3-(trifluoromethyl)phenyl)furan-2-yl)methylene)thiazol-4(5H)-one
CID 6165963
(5Z)-2-(4-acetylpiperazin-1-yl)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1586699
5-[[5-(4-Methoxyphenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 3659007
5-{[5-(2,4-Difluorophenyl)-2-furyl]methylene}-3-methyl-2-(methylimino)-1,3-thiazolidin-4-one
CID 1804044

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (CID 6525819) is 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1.
What is the InChIKey of 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The InChIKey is CIVNXJZKLVLZFZ-XMHGGMMESA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c23-22(24,25)16-4-1-3-15(13-16)18-6-5-17(31-18)14-19-20(30)27-21(32-19)29-11-9-28(10-12-29)8-2-7-26/h1,3-6,13-14H,2,8-12H2/b19-14+.
What are the key properties of 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile has a molecular weight of 460.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 6525819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).