4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C23H18F4N4O2S — CID 69269694

IUPAC4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN1CCN(C2=NC(=O)C(=Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1
InChIInChI=1S/C23H18F4N4O2S/c1-30-6-8-31(9-7-30)22-29-21(32)20(34-22)12-14-2-5-19(17(24)11-14)33-18-4-3-15(13-28)10-16(18)23(25,26)27/h2-5,10-12H,6-9H2,1H3
InChIKeyVRZJOXPQJHCJSM-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.73
Rot. Bonds3

About 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 69269694) has the molecular formula C23H18F4N4O2S and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID69269694
Molecular FormulaC23H18F4N4O2S
Molecular Weight490.48 g/mol
Exact Mass490.11
IUPAC Name4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN1CCN(C2=NC(=O)C(=Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1
InChIInChI=1S/C23H18F4N4O2S/c1-30-6-8-31(9-7-30)22-29-21(32)20(34-22)12-14-2-5-19(17(24)11-14)33-18-4-3-15(13-28)10-16(18)23(25,26)27/h2-5,10-12H,6-9H2,1H3
InChIKeyVRZJOXPQJHCJSM-UHFFFAOYSA-N
XLogP4.73
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.73
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

4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 69043585
4-[4-[(E)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 69046413
4-[4-[[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 69271041
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 145473265
1-[(5E)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 69041527
4-[[5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
CID 67240386
(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
CID 71066945
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25008507
4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 74387728
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[(E)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazole-3-carbonitrile
CID 67240328
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 5405944
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 67315400

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 69269694) is 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is CN1CCN(C2=NC(=O)C(=Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1.
What is the InChIKey of 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is VRZJOXPQJHCJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2S/c1-30-6-8-31(9-7-30)22-29-21(32)20(34-22)12-14-2-5-19(17(24)11-14)33-18-4-3-15(13-28)10-16(18)23(25,26)27/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 490.48 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69269694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).