2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C14H13N3O6S — CID 168620093

IUPAC2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc2c(cc1C=NN=C1NC(=O)C(CC(=O)O)S1)OCO2
InChIInChI=1S/C14H13N3O6S/c1-21-8-3-10-9(22-6-23-10)2-7(8)5-15-17-14-16-13(20)11(24-14)4-12(18)19/h2-3,5,11H,4,6H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyVHCTVLLECIJLPR-UHFFFAOYSA-N
MW351.34 g/mol
LogP0.82
Rot. Bonds5

About 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620093) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620093
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC Name2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc2c(cc1C=NN=C1NC(=O)C(CC(=O)O)S1)OCO2
InChIInChI=1S/C14H13N3O6S/c1-21-8-3-10-9(22-6-23-10)2-7(8)5-15-17-14-16-13(20)11(24-14)4-12(18)19/h2-3,5,11H,4,6H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyVHCTVLLECIJLPR-UHFFFAOYSA-N
XLogP0.82
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 50.82
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'}

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Related Compounds

2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479110
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[2-[(2,4-dibromo-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622071
2-[2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621550
2-[(2Z,5R)-4-oxo-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135749746
2-[(2Z,5R)-4-oxo-2-[(E)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135906022
2-[2-[(5-ethyl-2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620589
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135766270
2-[(2E)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135472379
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135479106
2-[2-[(2-hydroxy-5-methoxy-3,6-dimethylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620620

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620093) is 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc2c(cc1C=NN=C1NC(=O)C(CC(=O)O)S1)OCO2.
What is the InChIKey of 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VHCTVLLECIJLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-21-8-3-10-9(22-6-23-10)2-7(8)5-15-17-14-16-13(20)11(24-14)4-12(18)19/h2-3,5,11H,4,6H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 351.34 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-methoxy-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).