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

C24H19F3N4O4S — CID 59804139

IUPAC4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H19F3N4O4S/c1-2-34-19-10-14(11-20-22(33)30-23(36-20)31-8-7-29-21(32)13-31)3-6-18(19)35-17-5-4-15(12-28)9-16(17)24(25,26)27/h3-6,9-11H,2,7-8,13H2,1H3,(H,29,32)/b20-11-
InChIKeyKDPZRYREYQKTGD-JAIQZWGSSA-N
MW516.50 g/mol
LogP4.17
Rot. Bonds5

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

4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804139) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804139
Molecular FormulaC24H19F3N4O4S
Molecular Weight516.50 g/mol
Exact Mass516.11
IUPAC Name4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H19F3N4O4S/c1-2-34-19-10-14(11-20-22(33)30-23(36-20)31-8-7-29-21(32)13-31)3-6-18(19)35-17-5-4-15(12-28)9-16(17)24(25,26)27/h3-6,9-11H,2,7-8,13H2,1H3,(H,29,32)/b20-11-
InChIKeyKDPZRYREYQKTGD-JAIQZWGSSA-N
XLogP4.17
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

3-[4-[(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
CID 11556182
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11568412
(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 11585316
ethyl 4-[(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 11599770
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11621032
(5Z)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 11650368
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 11656811
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[4-(3-methoxypropyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 11671714
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11692782
(5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11711931
4-[4-[(Z)-[2,4-dioxo-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25009360
4-[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 25009540

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxy-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-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804139) is 4-[2-ethoxy-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-ethoxy-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-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is CCOc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is KDPZRYREYQKTGD-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c1-2-34-19-10-14(11-20-22(33)30-23(36-20)31-8-7-29-21(32)13-31)3-6-18(19)35-17-5-4-15(12-28)9-16(17)24(25,26)27/h3-6,9-11H,2,7-8,13H2,1H3,(H,29,32)/b20-11-.
What are the key properties of 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 516.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).