2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

C20H16F3N3O5S — CID 168620370

IUPAC2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cccc(COc3ccc(OC(F)(F)F)cc3)c2)NC1=O
InChIInChI=1S/C20H16F3N3O5S/c21-20(22,23)31-15-6-4-14(5-7-15)30-11-13-3-1-2-12(8-13)10-24-26-19-25-18(29)16(32-19)9-17(27)28/h1-8,10,16H,9,11H2,(H,27,28)(H,25,26,29)
InChIKeyUIWINXXJKMRMFY-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.56
Rot. Bonds8

About 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620370) has the molecular formula C20H16F3N3O5S and a molecular weight of 467.43 g/mol. Its IUPAC name is 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620370
Molecular FormulaC20H16F3N3O5S
Molecular Weight467.43 g/mol
Exact Mass467.08
IUPAC Name2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cccc(COc3ccc(OC(F)(F)F)cc3)c2)NC1=O
InChIInChI=1S/C20H16F3N3O5S/c21-20(22,23)31-15-6-4-14(5-7-15)30-11-13-3-1-2-12(8-13)10-24-26-19-25-18(29)16(32-19)9-17(27)28/h1-8,10,16H,9,11H2,(H,27,28)(H,25,26,29)
InChIKeyUIWINXXJKMRMFY-UHFFFAOYSA-N
XLogP3.56
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620407
2-[2-[[3-[(3-methoxyphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621036
2-[(2E)-2-[(E)-[3-[(4-bromophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135470700
2-[2-[[3-[(4-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620413
2-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622126
2-[(5R)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136858495
2-[(2Z)-2-[[3-(carboxymethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746163
2-[(2E,5R)-4-oxo-2-[(Z)-(3-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135976004
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620929
2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135533537
2-[2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620049
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620377

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168620370) is 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cccc(COc3ccc(OC(F)(F)F)cc3)c2)NC1=O.
What is the InChIKey of 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is UIWINXXJKMRMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S/c21-20(22,23)31-15-6-4-14(5-7-15)30-11-13-3-1-2-12(8-13)10-24-26-19-25-18(29)16(32-19)9-17(27)28/h1-8,10,16H,9,11H2,(H,27,28)(H,25,26,29).
What are the key properties of 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 467.43 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).