3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one

C21H16N2O3S — CID 71399967

IUPAC3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1C(=C(Nc2ccccc2)c2ccccc2)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H16N2O3S/c24-21-17-13-7-8-14-18(17)27(25,26)23-20(21)19(15-9-3-1-4-10-15)22-16-11-5-2-6-12-16/h1-14,22-23H
InChIKeyMYHXETBPUDSRAT-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.64
Rot. Bonds3

About 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one

3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 71399967) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID71399967
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1C(=C(Nc2ccccc2)c2ccccc2)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H16N2O3S/c24-21-17-13-7-8-14-18(17)27(25,26)23-20(21)19(15-9-3-1-4-10-15)22-16-11-5-2-6-12-16/h1-14,22-23H
InChIKeyMYHXETBPUDSRAT-UHFFFAOYSA-N
XLogP3.64
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.64
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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Related Compounds

(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 5399294
5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
CID 10978163
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid
CID 88605888
CID 173388656
CID 173388656
dimethyl 2-(1,1-dioxo-1,2-benzothiazol-3-ylidene)propanedioate
CID 170682193
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806

Frequently Asked Questions

What is the IUPAC name of 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 71399967) is 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is O=C1C(=C(Nc2ccccc2)c2ccccc2)NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is MYHXETBPUDSRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-21-17-13-7-8-14-18(17)27(25,26)23-20(21)19(15-9-3-1-4-10-15)22-16-11-5-2-6-12-16/h1-14,22-23H.
What are the key properties of 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 376.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 71399967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).