2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile

C26H17F3N2O2S — CID 88912140

IUPAC2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile
SMILESCc1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4C#N)cc3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C26H17F3N2O2S/c1-16-6-7-18(12-22(16)26(27,28)29)13-23-24(32)31(25(33)34-23)15-17-8-10-19(11-9-17)21-5-3-2-4-20(21)14-30/h2-13H,15H2,1H3/b23-13-
InChIKeyGAPNCTXCKDARPH-QRVIBDJDSA-N
MW478.50 g/mol
LogP6.79
Rot. Bonds4

About 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile

2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile (PubChem CID 88912140) has the molecular formula C26H17F3N2O2S and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile
PubChem CID88912140
Molecular FormulaC26H17F3N2O2S
Molecular Weight478.50 g/mol
Exact Mass478.10
IUPAC Name2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile
SMILESCc1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4C#N)cc3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C26H17F3N2O2S/c1-16-6-7-18(12-22(16)26(27,28)29)13-23-24(32)31(25(33)34-23)15-17-8-10-19(11-9-17)21-5-3-2-4-20(21)14-30/h2-13H,15H2,1H3/b23-13-
InChIKeyGAPNCTXCKDARPH-QRVIBDJDSA-N
XLogP6.79
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile
CID 162639369
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 87266708
2-[[(5E)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126180518
2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 5038804
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124673510
2-[[(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178509
5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75628131
2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126181300
2-[[5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 1229469
2-[[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126171168
(5Z)-3-[(4-methylphenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126246361
(5E)-3-[(4-nitrophenyl)methyl]-5-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124641777

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile (CID 88912140) is 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile is Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4C#N)cc3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?
The InChIKey is GAPNCTXCKDARPH-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H17F3N2O2S/c1-16-6-7-18(12-22(16)26(27,28)29)13-23-24(32)31(25(33)34-23)15-17-8-10-19(11-9-17)21-5-3-2-4-20(21)14-30/h2-13H,15H2,1H3/b23-13-.
What are the key properties of 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?
2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile has a molecular weight of 478.50 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 88912140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).