2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

C14H14N3O5S- — CID 142410287

IUPAC2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c(OC)c1
InChIInChI=1S/C14H15N3O5S/c1-21-9-4-3-8(10(5-9)22-2)7-15-17-14-16-13(20)11(23-14)6-12(18)19/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H,16,17,20)/p-1/b15-7+
InChIKeyWVRIYRRBPMNRIX-VIZOYTHASA-M
MW336.35 g/mol
LogP-0.23
Rot. Bonds6

About 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate

2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 142410287) has the molecular formula C14H14N3O5S- and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
PubChem CID142410287
Molecular FormulaC14H14N3O5S-
Molecular Weight336.35 g/mol
Exact Mass336.07
IUPAC Name2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c(OC)c1
InChIInChI=1S/C14H15N3O5S/c1-21-9-4-3-8(10(5-9)22-2)7-15-17-14-16-13(20)11(23-14)6-12(18)19/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H,16,17,20)/p-1/b15-7+
InChIKeyWVRIYRRBPMNRIX-VIZOYTHASA-M
XLogP-0.23
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(2Z,5R)-2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135562474
2-[(2Z,5S)-2-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851813
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[2-[(2-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135412417
(5R)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-phenyl-1,3-thiazolidin-4-one
CID 135906037
2-[(2E,5R)-4-oxo-2-[(Z)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135748103
2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135622445
2-[(2Z,5S)-2-[(Z)-(4-benzoyloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135923470
2-[(2E,5S)-2-[(Z)-(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135851847
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839
2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620093

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate (CID 142410287) is 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)c(OC)c1.
What is the InChIKey of 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is WVRIYRRBPMNRIX-VIZOYTHASA-M. The full InChI is InChI=1S/C14H15N3O5S/c1-21-9-4-3-8(10(5-9)22-2)7-15-17-14-16-13(20)11(23-14)6-12(18)19/h3-5,7,11H,6H2,1-2H3,(H,18,19)(H,16,17,20)/p-1/b15-7+.
What are the key properties of 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate?
2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 336.35 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(2,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 142410287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).