2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one

C16H14N2O2S — CID 3812713

IUPAC2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(NC=C2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C16H14N2O2S/c1-20-12-8-6-11(7-9-12)17-10-15-16(19)18-13-4-2-3-5-14(13)21-15/h2-10,17H,1H3,(H,18,19)
InChIKeyZRNZQHWDJOYNNU-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.69
Rot. Bonds3

About 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one

2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 3812713) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
PubChem CID3812713
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(NC=C2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C16H14N2O2S/c1-20-12-8-6-11(7-9-12)17-10-15-16(19)18-13-4-2-3-5-14(13)21-15/h2-10,17H,1H3,(H,18,19)
InChIKeyZRNZQHWDJOYNNU-UHFFFAOYSA-N
XLogP3.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
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 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one (CID 3812713) is 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one is COc1ccc(NC=C2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one?
The InChIKey is ZRNZQHWDJOYNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-12-8-6-11(7-9-12)17-10-15-16(19)18-13-4-2-3-5-14(13)21-15/h2-10,17H,1H3,(H,18,19).
What are the key properties of 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one?
2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 298.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyanilino)methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 3812713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).