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

C13H10FN3O5S — CID 168620474

IUPAC2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc3c(cc2F)OCO3)NC1=O
InChIInChI=1S/C13H10FN3O5S/c14-7-2-9-8(21-5-22-9)1-6(7)4-15-17-13-16-12(20)10(23-13)3-11(18)19/h1-2,4,10H,3,5H2,(H,18,19)(H,16,17,20)
InChIKeySKTJFSQYIDOTIG-UHFFFAOYSA-N
MW339.30 g/mol
LogP0.95
Rot. Bonds4

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

2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620474) has the molecular formula C13H10FN3O5S and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168620474
Molecular FormulaC13H10FN3O5S
Molecular Weight339.30 g/mol
Exact Mass339.03
IUPAC Name2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc3c(cc2F)OCO3)NC1=O
InChIInChI=1S/C13H10FN3O5S/c14-7-2-9-8(21-5-22-9)1-6(7)4-15-17-13-16-12(20)10(23-13)3-11(18)19/h1-2,4,10H,3,5H2,(H,18,19)(H,16,17,20)
InChIKeySKTJFSQYIDOTIG-UHFFFAOYSA-N
XLogP0.95
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 50.95
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-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620474) is 2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cc3c(cc2F)OCO3)NC1=O.
What is the InChIKey of 2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is SKTJFSQYIDOTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O5S/c14-7-2-9-8(21-5-22-9)1-6(7)4-15-17-13-16-12(20)10(23-13)3-11(18)19/h1-2,4,10H,3,5H2,(H,18,19)(H,16,17,20).
What are the key properties of 2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 339.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-fluoro-1,3-benzodioxol-5-yl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).