(3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one

C16H12F2N2O3S — CID 2819314

IUPAC(3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
SMILESCN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2F)S1(=O)=O
InChIInChI=1S/C16H12F2N2O3S/c1-20-14-5-3-2-4-11(14)16(21)15(24(20,22)23)9-19-13-7-6-10(17)8-12(13)18/h2-9,19H,1H3/b15-9+
InChIKeyWHVRTESNCFSSBK-OQLLNIDSSA-N
MW350.35 g/mol
LogP2.88
Rot. Bonds2

About (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one

(3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one (PubChem CID 2819314) has the molecular formula C16H12F2N2O3S and a molecular weight of 350.35 g/mol. Its IUPAC name is (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
PubChem CID2819314
Molecular FormulaC16H12F2N2O3S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC Name(3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
SMILESCN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2F)S1(=O)=O
InChIInChI=1S/C16H12F2N2O3S/c1-20-14-5-3-2-4-11(14)16(21)15(24(20,22)23)9-19-13-7-6-10(17)8-12(13)18/h2-9,19H,1H3/b15-9+
InChIKeyWHVRTESNCFSSBK-OQLLNIDSSA-N
XLogP2.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The IUPAC name of (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one (CID 2819314) is (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one.
What is the SMILES notation for (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The canonical SMILES for (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one is CN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2F)S1(=O)=O.
What is the InChIKey of (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The InChIKey is WHVRTESNCFSSBK-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H12F2N2O3S/c1-20-14-5-3-2-4-11(14)16(21)15(24(20,22)23)9-19-13-7-6-10(17)8-12(13)18/h2-9,19H,1H3/b15-9+.
What are the key properties of (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
(3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one has a molecular weight of 350.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,4-difluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one is sourced from PubChem (CID 2819314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).