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

C16H13FN2O3S — CID 2819311

IUPAC(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
SMILESCN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C16H13FN2O3S/c1-19-14-5-3-2-4-13(14)16(20)15(23(19,21)22)10-18-12-8-6-11(17)7-9-12/h2-10,18H,1H3/b15-10+
InChIKeyMZUGOPKOENUTFX-XNTDXEJSSA-N
MW332.36 g/mol
LogP2.74
Rot. Bonds2

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

(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one (PubChem CID 2819311) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
PubChem CID2819311
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
SMILESCN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C16H13FN2O3S/c1-19-14-5-3-2-4-13(14)16(20)15(23(19,21)22)10-18-12-8-6-11(17)7-9-12/h2-10,18H,1H3/b15-10+
InChIKeyMZUGOPKOENUTFX-XNTDXEJSSA-N
XLogP2.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.74
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-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The IUPAC name of (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one (CID 2819311) is (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one.
What is the SMILES notation for (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The canonical SMILES for (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one is CN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O.
What is the InChIKey of (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
The InChIKey is MZUGOPKOENUTFX-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-19-14-5-3-2-4-13(14)16(20)15(23(19,21)22)10-18-12-8-6-11(17)7-9-12/h2-10,18H,1H3/b15-10+.
What are the key properties of (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one?
(3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one has a molecular weight of 332.36 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluoroanilino)methylidene]-1-methyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one is sourced from PubChem (CID 2819311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).