2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid

C14H15N3O6S — CID 168576111

IUPAC2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(C=NN=C2NC(=O)CS2)cc(OC)c1OCC(=O)O
InChIInChI=1S/C14H15N3O6S/c1-21-9-3-8(5-15-17-14-16-11(18)7-24-14)4-10(22-2)13(9)23-6-12(19)20/h3-5H,6-7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyFIHJRSIQMJUOEF-UHFFFAOYSA-N
MW353.36 g/mol
LogP0.72
Rot. Bonds7

About 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 168576111) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID168576111
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Name2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(C=NN=C2NC(=O)CS2)cc(OC)c1OCC(=O)O
InChIInChI=1S/C14H15N3O6S/c1-21-9-3-8(5-15-17-14-16-11(18)7-24-14)4-10(22-2)13(9)23-6-12(19)20/h3-5H,6-7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyFIHJRSIQMJUOEF-UHFFFAOYSA-N
XLogP0.72
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575510
2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576155
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 168575554
2-[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl acetate
CID 168576098
2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576322
4-[[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 168576566
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137239581
2-[2-ethoxy-6-iodo-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 168575493
ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575566
2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576314

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid (CID 168576111) is 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid is COc1cc(C=NN=C2NC(=O)CS2)cc(OC)c1OCC(=O)O.
What is the InChIKey of 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is FIHJRSIQMJUOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S/c1-21-9-3-8(5-15-17-14-16-11(18)7-24-14)4-10(22-2)13(9)23-6-12(19)20/h3-5H,6-7H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 353.36 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 168576111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).