2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C23H18FN3O4S — CID 168621177

IUPAC2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2c(OCc3ccccc3F)ccc3ccccc23)NC1=O
InChIInChI=1S/C23H18FN3O4S/c24-18-8-4-2-6-15(18)13-31-19-10-9-14-5-1-3-7-16(14)17(19)12-25-27-23-26-22(30)20(32-23)11-21(28)29/h1-10,12,20H,11,13H2,(H,28,29)(H,26,27,30)
InChIKeyVRSZFRFWAPLGGB-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.95
Rot. Bonds7

About 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168621177) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168621177
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Name2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2c(OCc3ccccc3F)ccc3ccccc23)NC1=O
InChIInChI=1S/C23H18FN3O4S/c24-18-8-4-2-6-15(18)13-31-19-10-9-14-5-1-3-7-16(14)17(19)12-25-27-23-26-22(30)20(32-23)11-21(28)29/h1-10,12,20H,11,13H2,(H,28,29)(H,26,27,30)
InChIKeyVRSZFRFWAPLGGB-UHFFFAOYSA-N
XLogP3.95
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620412
2-[(2Z,5R)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136845386
2-[2-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620376
2-[(2Z,5R)-2-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135937984
2-[2-[(2-fluoro-6-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620018
2-[(2Z,5R)-2-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135949866
2-[(2Z,5R)-2-[(Z)-[2-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591636
2-[2-[[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620384
2-[2-[(2-bromo-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619785
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620377
2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135786958
2-[(2Z,5R)-2-[(Z)-[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591629

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168621177) is 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2c(OCc3ccccc3F)ccc3ccccc23)NC1=O.
What is the InChIKey of 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VRSZFRFWAPLGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c24-18-8-4-2-6-15(18)13-31-19-10-9-14-5-1-3-7-16(14)17(19)12-25-27-23-26-22(30)20(32-23)11-21(28)29/h1-10,12,20H,11,13H2,(H,28,29)(H,26,27,30).
What are the key properties of 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 451.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168621177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).