2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H11N3O5S — CID 135549690

IUPAC2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O
InChIInChI=1S/C13H11N3O5S/c17-11(18)4-10-12(19)15-13(22-10)16-14-5-7-1-2-8-9(3-7)21-6-20-8/h1-3,5,10H,4,6H2,(H,17,18)(H,15,16,19)/b14-5+
InChIKeyXXOQUKWFUJCYFV-LHHJGKSTSA-N
MW321.31 g/mol
LogP0.81
Rot. Bonds4

About 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135549690) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135549690
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O
InChIInChI=1S/C13H11N3O5S/c17-11(18)4-10-12(19)15-13(22-10)16-14-5-7-1-2-8-9(3-7)21-6-20-8/h1-3,5,10H,4,6H2,(H,17,18)(H,15,16,19)/b14-5+
InChIKeyXXOQUKWFUJCYFV-LHHJGKSTSA-N
XLogP0.81
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 50.81
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135549690) is 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O.
What is the InChIKey of 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is XXOQUKWFUJCYFV-LHHJGKSTSA-N. The full InChI is InChI=1S/C13H11N3O5S/c17-11(18)4-10-12(19)15-13(22-10)16-14-5-7-1-2-8-9(3-7)21-6-20-8/h1-3,5,10H,4,6H2,(H,17,18)(H,15,16,19)/b14-5+.
What are the key properties of 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 321.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135549690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).