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

C19H16FN3O4S — CID 135470614

IUPAC2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O
InChIInChI=1S/C19H16FN3O4S/c20-14-5-1-13(2-6-14)11-27-15-7-3-12(4-8-15)10-21-23-19-22-18(26)16(28-19)9-17(24)25/h1-8,10,16H,9,11H2,(H,24,25)(H,22,23,26)/b21-10+
InChIKeyOVPHOUFYRMRBKE-UFFVCSGVSA-N
MW401.42 g/mol
LogP2.80
Rot. Bonds7

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

2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135470614) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135470614
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O
InChIInChI=1S/C19H16FN3O4S/c20-14-5-1-13(2-6-14)11-27-15-7-3-12(4-8-15)10-21-23-19-22-18(26)16(28-19)9-17(24)25/h1-8,10,16H,9,11H2,(H,24,25)(H,22,23,26)/b21-10+
InChIKeyOVPHOUFYRMRBKE-UFFVCSGVSA-N
XLogP2.80
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.80
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'}

Analyze 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{[1-(3-Fluoro-4-methoxy-phenyl)-eth-(E)-ylidene]-hydrazono}-4-oxo-[1,3]thiazinane-6-carboxylic acid
CID 135433248
2-[(2Z)-2-[(E)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135455112
[(2E)-2-((2E)-{3-[(2-chlorobenzyl)oxy]-4-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497992
2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135439729
(2E)-2-[(2E)-(4-hydroxybenzylidene)hydrazinylidene]-5-(4-methoxybenzyl)-2,5-dihydro-1,3-thiazol-4-ol
CID 135460503
[2-({4-[(4-Chlorobenzyl)oxy]-3-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497954
2-{N'-[1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-hydrazino}-4-oxo-5,6-dihydro-4H-[1,3]thiazine-6-carboxylic acid
CID 135521514
2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135541139
methyl (2Z)-2-[(2E)-2-[(E)-(4-benzyloxyphenyl)methylenehydrazono]-4-oxo-thiazolidin-5-ylidene]acetate
CID 136259847
2-[(2Z)-2-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497927
[(2Z)-4-oxo-2-{(2E)-[4-(propan-2-yloxy)benzylidene]hydrazinylidene}-1,3-thiazolidin-5-yl]acetic acid
CID 135650291
5-[(4-fluorophenyl)methyl]-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-one
CID 135473269

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135470614) is 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O.
What is the InChIKey of 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is OVPHOUFYRMRBKE-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c20-14-5-1-13(2-6-14)11-27-15-7-3-12(4-8-15)10-21-23-19-22-18(26)16(28-19)9-17(24)25/h1-8,10,16H,9,11H2,(H,24,25)(H,22,23,26)/b21-10+.
What are the key properties of 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 401.42 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135470614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).