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

C22H17F3N2O5S — CID 59804144

IUPAC1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESCOc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C22H17F3N2O5S/c1-31-17-8-12(6-7-16(17)32-15-5-3-2-4-14(15)22(23,24)25)9-18-19(28)26-21(33-18)27-10-13(11-27)20(29)30/h2-9,13H,10-11H2,1H3,(H,29,30)/b18-9-
InChIKeyIMDIBCPOFHCAHY-NVMNQCDNSA-N
MW478.45 g/mol
LogP4.49
Rot. Bonds5

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

1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (PubChem CID 59804144) has the molecular formula C22H17F3N2O5S and a molecular weight of 478.45 g/mol. Its IUPAC name is 1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
PubChem CID59804144
Molecular FormulaC22H17F3N2O5S
Molecular Weight478.45 g/mol
Exact Mass478.08
IUPAC Name1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESCOc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C22H17F3N2O5S/c1-31-17-8-12(6-7-16(17)32-15-5-3-2-4-14(15)22(23,24)25)9-18-19(28)26-21(33-18)27-10-13(11-27)20(29)30/h2-9,13H,10-11H2,1H3,(H,29,30)/b18-9-
InChIKeyIMDIBCPOFHCAHY-NVMNQCDNSA-N
XLogP4.49
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.49
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-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]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

(Z)-2-((5-(4-((4-fluorobenzyl)oxy)-3-methoxybenzylidene)-4-oxo-4,5-dihydrothiazol-2-yl)amino)acetic acid
CID 135622835
2-[[5-[[4-[(4-Fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetic acid
CID 136241798
4-[4-[(Z)-[2-[2,3-dihydroxypropyl(methyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25016315
1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 25016574
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-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 25017091
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
(5Z)-2-[bis(2-hydroxyethyl)amino]-5-[[4-[2,4-bis(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 59804160
4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-ethoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804187
methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 59804206
4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 59804235

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (CID 59804144) is 1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is COc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The InChIKey is IMDIBCPOFHCAHY-NVMNQCDNSA-N. The full InChI is InChI=1S/C22H17F3N2O5S/c1-31-17-8-12(6-7-16(17)32-15-5-3-2-4-14(15)22(23,24)25)9-18-19(28)26-21(33-18)27-10-13(11-27)20(29)30/h2-9,13H,10-11H2,1H3,(H,29,30)/b18-9-.
What are the key properties of 1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid has a molecular weight of 478.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[3-methoxy-4-[2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59804144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).