1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid

C22H13F4N3O4S — CID 25017091

IUPAC1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H13F4N3O4S/c23-15-6-11(7-18-19(30)28-21(34-18)29-9-13(10-29)20(31)32)1-4-17(15)33-16-3-2-12(8-27)5-14(16)22(24,25)26/h1-7,13H,9-10H2,(H,31,32)/b18-7-
InChIKeyVOZPEPWRXVBLSJ-WSVATBPTSA-N
MW491.42 g/mol
LogP4.50
Rot. Bonds4

About 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-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (PubChem CID 25017091) has the molecular formula C22H13F4N3O4S and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
PubChem CID25017091
Molecular FormulaC22H13F4N3O4S
Molecular Weight491.42 g/mol
Exact Mass491.06
IUPAC Name1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H13F4N3O4S/c23-15-6-11(7-18-19(30)28-21(34-18)29-9-13(10-29)20(31)32)1-4-17(15)33-16-3-2-12(8-27)5-14(16)22(24,25)26/h1-7,13H,9-10H2,(H,31,32)/b18-7-
InChIKeyVOZPEPWRXVBLSJ-WSVATBPTSA-N
XLogP4.50
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.50
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'}

Analyze 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid 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

4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25016317
4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25016572
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 25016575
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 25017089
1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 59804144
1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 59804146
4-[2-fluoro-4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804173
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-fluoro-4-[(Z)-[2-(3-hydroxypyrrolidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804201
4-[2-fluoro-4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804209
1-[(5E)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 69041547
1-{5-[3-Methoxy-4-(2-trifluoromethyl-phenoxy)-benzylidene]-4-oxo-4,5-dihydro-thiazol-2-yl}-azetidine-3-carboxylic acid
CID 69041548

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (CID 25017091) is 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The InChIKey is VOZPEPWRXVBLSJ-WSVATBPTSA-N. The full InChI is InChI=1S/C22H13F4N3O4S/c23-15-6-11(7-18-19(30)28-21(34-18)29-9-13(10-29)20(31)32)1-4-17(15)33-16-3-2-12(8-27)5-14(16)22(24,25)26/h1-7,13H,9-10H2,(H,31,32)/b18-7-.
What are the key properties of 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-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid has a molecular weight of 491.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 25017091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).