1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone

C13H11F2N2O3S+ — CID 22114896

IUPAC1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone
SMILES[H]/N=C1\SC(C)=C[N+]1(C(C)=O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C13H11F2N2O3S/c1-7-6-17(8(2)18,12(16)21-7)9-4-3-5-10-11(9)20-13(14,15)19-10/h3-6,16H,1-2H3/q+1/b16-12-
InChIKeyXCLZSLFHFOAIKW-VBKFSLOCSA-N
MW313.31 g/mol
LogP3.40
Rot. Bonds1

About 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone

1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone (PubChem CID 22114896) has the molecular formula C13H11F2N2O3S+ and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone
PubChem CID22114896
Molecular FormulaC13H11F2N2O3S+
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone
SMILES[H]/N=C1\SC(C)=C[N+]1(C(C)=O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C13H11F2N2O3S/c1-7-6-17(8(2)18,12(16)21-7)9-4-3-5-10-11(9)20-13(14,15)19-10/h3-6,16H,1-2H3/q+1/b16-12-
InChIKeyXCLZSLFHFOAIKW-VBKFSLOCSA-N
XLogP3.40
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone?
The IUPAC name of 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone (CID 22114896) is 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone.
What is the SMILES notation for 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone?
The canonical SMILES for 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone is [H]/N=C1\SC(C)=C[N+]1(C(C)=O)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone?
The InChIKey is XCLZSLFHFOAIKW-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H11F2N2O3S/c1-7-6-17(8(2)18,12(16)21-7)9-4-3-5-10-11(9)20-13(14,15)19-10/h3-6,16H,1-2H3/q+1/b16-12-.
What are the key properties of 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone?
1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone has a molecular weight of 313.31 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-imino-5-methyl-1,3-thiazol-3-ium-3-yl]ethanone is sourced from PubChem (CID 22114896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).