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

C22H14F4N4O3S — CID 25016319

IUPAC4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCNC(=O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H14F4N4O3S/c23-15-8-12(9-18-20(32)29-21(34-18)30-6-5-28-19(31)11-30)1-4-17(15)33-16-3-2-13(10-27)7-14(16)22(24,25)26/h1-4,7-9H,5-6,11H2,(H,28,31)/b18-9-
InChIKeyOYELVRXAMPHDCQ-NVMNQCDNSA-N
MW490.44 g/mol
LogP3.91
Rot. Bonds3

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

4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25016319) has the molecular formula C22H14F4N4O3S and a molecular weight of 490.44 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID25016319
Molecular FormulaC22H14F4N4O3S
Molecular Weight490.44 g/mol
Exact Mass490.07
IUPAC Name4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCNC(=O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H14F4N4O3S/c23-15-8-12(9-18-20(32)29-21(34-18)30-6-5-28-19(31)11-30)1-4-17(15)33-16-3-2-13(10-27)7-14(16)22(24,25)26/h1-4,7-9H,5-6,11H2,(H,28,31)/b18-9-
InChIKeyOYELVRXAMPHDCQ-NVMNQCDNSA-N
XLogP3.91
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-[4-[(Z)-[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25009543
4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 25016316
4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25016317
4-[2-methoxy-4-[(Z)-[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 25016834
4-[2-fluoro-4-[(Z)-[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804138
4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804139
4-[4-[(Z)-[2-(4-ethylsulfonylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804152
(5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
CID 59804153
(5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
CID 59804168
4-[4-[(Z)-[2-(4-acetylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804170
4-[2-fluoro-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804184
4-[2-methoxy-4-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804188

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 25016319) is 4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCNC(=O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is OYELVRXAMPHDCQ-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H14F4N4O3S/c23-15-8-12(9-18-20(32)29-21(34-18)30-6-5-28-19(31)11-30)1-4-17(15)33-16-3-2-13(10-27)7-14(16)22(24,25)26/h1-4,7-9H,5-6,11H2,(H,28,31)/b18-9-.
What are the key properties of 4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 490.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25016319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).