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

C22H16F4N2O4S — CID 59804146

IUPAC1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESCc1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N2O4S/c1-11-2-4-16(14(6-11)22(24,25)26)32-17-5-3-12(7-15(17)23)8-18-19(29)27-21(33-18)28-9-13(10-28)20(30)31/h2-8,13H,9-10H2,1H3,(H,30,31)/b18-8-
InChIKeyPVQVCKPAYHXZCR-LSCVHKIXSA-N
MW480.44 g/mol
LogP4.93
Rot. Bonds4

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

1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (PubChem CID 59804146) has the molecular formula C22H16F4N2O4S and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
PubChem CID59804146
Molecular FormulaC22H16F4N2O4S
Molecular Weight480.44 g/mol
Exact Mass480.08
IUPAC Name1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESCc1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N2O4S/c1-11-2-4-16(14(6-11)22(24,25)26)32-17-5-3-12(7-15(17)23)8-18-19(29)27-21(33-18)28-9-13(10-28)20(30)31/h2-8,13H,9-10H2,1H3,(H,30,31)/b18-8-
InChIKeyPVQVCKPAYHXZCR-LSCVHKIXSA-N
XLogP4.93
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The IUPAC name of 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) is 1-[(5Z)-5-[[3-fluoro-4-[4-methyl-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-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is 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-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The InChIKey is PVQVCKPAYHXZCR-LSCVHKIXSA-N. The full InChI is InChI=1S/C22H16F4N2O4S/c1-11-2-4-16(14(6-11)22(24,25)26)32-17-5-3-12(7-15(17)23)8-18-19(29)27-21(33-18)28-9-13(10-28)20(30)31/h2-8,13H,9-10H2,1H3,(H,30,31)/b18-8-.
What are the key properties of 1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid has a molecular weight of 480.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59804146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).