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

C20H19N3O4S — CID 135786958

IUPAC2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccccc1COc1ccc(C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C20H19N3O4S/c1-13-4-2-3-5-15(13)12-27-16-8-6-14(7-9-16)11-21-23-20-22-19(26)17(28-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyJPKYNZFPKNGIRP-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.97
Rot. Bonds7

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

2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135786958) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135786958
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccccc1COc1ccc(C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C20H19N3O4S/c1-13-4-2-3-5-15(13)12-27-16-8-6-14(7-9-16)11-21-23-20-22-19(26)17(28-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyJPKYNZFPKNGIRP-UHFFFAOYSA-N
XLogP2.97
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.97
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-[(2Z,5R)-2-[(Z)-[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591629
2-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620372
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
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-[2-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620697
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
(2E,5S)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135856692
(2E,5S)-2-[(Z)-benzylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135851686

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135786958) is 2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccccc1COc1ccc(C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JPKYNZFPKNGIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-4-2-3-5-15(13)12-27-16-8-6-14(7-9-16)11-21-23-20-22-19(26)17(28-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26).
What are the key properties of 2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 397.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135786958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).