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

C24H19F3N2O7S — CID 25016574

IUPAC1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2OC)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N2O7S/c1-34-18-7-12(8-19-20(30)28-23(37-19)29-10-14(11-29)21(31)32)3-5-17(18)36-16-6-4-13(22(33)35-2)9-15(16)24(25,26)27/h3-9,14H,10-11H2,1-2H3,(H,31,32)/b19-8-
InChIKeyGVFDJARVUPVMGP-UWVJOHFNSA-N
MW536.48 g/mol
LogP4.28
Rot. Bonds6

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

1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (PubChem CID 25016574) has the molecular formula C24H19F3N2O7S and a molecular weight of 536.48 g/mol. Its IUPAC name is 1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-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-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
PubChem CID25016574
Molecular FormulaC24H19F3N2O7S
Molecular Weight536.48 g/mol
Exact Mass536.09
IUPAC Name1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2OC)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N2O7S/c1-34-18-7-12(8-19-20(30)28-23(37-19)29-10-14(11-29)21(31)32)3-5-17(18)36-16-6-4-13(22(33)35-2)9-15(16)24(25,26)27/h3-9,14H,10-11H2,1-2H3,(H,31,32)/b19-8-
InChIKeyGVFDJARVUPVMGP-UWVJOHFNSA-N
XLogP4.28
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-4-[4-methoxycarbonyl-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-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid (CID 25016574) is 1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-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-[4-methoxycarbonyl-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-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is COC(=O)c1ccc(Oc2ccc(/C=C3\SC(N4CC(C(=O)O)C4)=NC3=O)cc2OC)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
The InChIKey is GVFDJARVUPVMGP-UWVJOHFNSA-N. The full InChI is InChI=1S/C24H19F3N2O7S/c1-34-18-7-12(8-19-20(30)28-23(37-19)29-10-14(11-29)21(31)32)3-5-17(18)36-16-6-4-13(22(33)35-2)9-15(16)24(25,26)27/h3-9,14H,10-11H2,1-2H3,(H,31,32)/b19-8-.
What are the key properties of 1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid?
1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid has a molecular weight of 536.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[3-methoxy-4-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 25016574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).