2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

C18H13F3N4O4S — CID 168622308

IUPAC2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(Oc3cccc(C(F)(F)F)n3)cc2)NC1=O
InChIInChI=1S/C18H13F3N4O4S/c19-18(20,21)13-2-1-3-14(23-13)29-11-6-4-10(5-7-11)9-22-25-17-24-16(28)12(30-17)8-15(26)27/h1-7,9,12H,8H2,(H,26,27)(H,24,25,28)
InChIKeyWDGOARRTSNKVGY-UHFFFAOYSA-N
MW438.39 g/mol
LogP3.29
Rot. Bonds6

About 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622308) has the molecular formula C18H13F3N4O4S and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622308
Molecular FormulaC18H13F3N4O4S
Molecular Weight438.39 g/mol
Exact Mass438.06
IUPAC Name2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2ccc(Oc3cccc(C(F)(F)F)n3)cc2)NC1=O
InChIInChI=1S/C18H13F3N4O4S/c19-18(20,21)13-2-1-3-14(23-13)29-11-6-4-10(5-7-11)9-22-25-17-24-16(28)12(30-17)8-15(26)27/h1-7,9,12H,8H2,(H,26,27)(H,24,25,28)
InChIKeyWDGOARRTSNKVGY-UHFFFAOYSA-N
XLogP3.29
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 53.29
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-[[4-(3-fluorophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621832
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[2-[[4-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621965
2-[(2E,5R)-2-[(Z)-(4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135622448
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136831646
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[2-[[4-(difluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619844
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620929
2-[4-oxo-2-[(3-pyridin-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620930
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620377
2-[4-oxo-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168622346

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 168622308) is 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2ccc(Oc3cccc(C(F)(F)F)n3)cc2)NC1=O.
What is the InChIKey of 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is WDGOARRTSNKVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4S/c19-18(20,21)13-2-1-3-14(23-13)29-11-6-4-10(5-7-11)9-22-25-17-24-16(28)12(30-17)8-15(26)27/h1-7,9,12H,8H2,(H,26,27)(H,24,25,28).
What are the key properties of 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 438.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).