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

C20H16N4O4S — CID 168620372

IUPAC2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESN#Cc1ccccc1COc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C20H16N4O4S/c21-10-14-3-1-2-4-15(14)12-28-16-7-5-13(6-8-16)11-22-24-20-23-19(27)17(29-20)9-18(25)26/h1-8,11,17H,9,12H2,(H,25,26)(H,23,24,27)
InChIKeyJPSPCDFDFDNDMR-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.53
Rot. Bonds7

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

2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620372) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620372
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESN#Cc1ccccc1COc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C20H16N4O4S/c21-10-14-3-1-2-4-15(14)12-28-16-7-5-13(6-8-16)11-22-24-20-23-19(27)17(29-20)9-18(25)26/h1-8,11,17H,9,12H2,(H,25,26)(H,23,24,27)
InChIKeyJPSPCDFDFDNDMR-UHFFFAOYSA-N
XLogP2.53
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.53
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-[(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
2-[(5R)-2-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136858495
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-[(2Z,5R)-2-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135949866
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[2-[[3-[(4-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620413
2-[(2Z,5R)-2-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135895442
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-cyano-6-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622576
2-[(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829640

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620372) is 2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is N#Cc1ccccc1COc1ccc(C=NN=C2NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JPSPCDFDFDNDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c21-10-14-3-1-2-4-15(14)12-28-16-7-5-13(6-8-16)11-22-24-20-23-19(27)17(29-20)9-18(25)26/h1-8,11,17H,9,12H2,(H,25,26)(H,23,24,27).
What are the key properties of 2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).