2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one

C11H6F2N2O3S — CID 66703989

IUPAC2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2ccc3c(c2)OC(F)(F)O3)S1
InChIInChI=1S/C11H6F2N2O3S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(16)15-10(14)19-8/h1-4H,(H2,14,15,16)
InChIKeyFVHOTOAHHNPPPI-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.94
Rot. Bonds1

About 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one

2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 66703989) has the molecular formula C11H6F2N2O3S and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one
PubChem CID66703989
Molecular FormulaC11H6F2N2O3S
Molecular Weight284.24 g/mol
Exact Mass284.01
IUPAC Name2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2ccc3c(c2)OC(F)(F)O3)S1
InChIInChI=1S/C11H6F2N2O3S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(16)15-10(14)19-8/h1-4H,(H2,14,15,16)
InChIKeyFVHOTOAHHNPPPI-UHFFFAOYSA-N
XLogP1.94
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one (CID 66703989) is 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one is NC1=NC(=O)C(=Cc2ccc3c(c2)OC(F)(F)O3)S1.
What is the InChIKey of 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is FVHOTOAHHNPPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O3S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(16)15-10(14)19-8/h1-4H,(H2,14,15,16).
What are the key properties of 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one?
2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 284.24 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 66703989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).