3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one

C21H16N2O4S — CID 71965438

IUPAC3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one
SMILESO=C1C(=Cc2ccc(O)cc2)N(Cc2cccnc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H16N2O4S/c24-17-9-7-15(8-10-17)12-19-21(25)18-5-1-2-6-20(18)28(26,27)23(19)14-16-4-3-11-22-13-16/h1-13,24H,14H2
InChIKeyRJJONYQHRVLUAC-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.22
Rot. Bonds3

About 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one

3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one (PubChem CID 71965438) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one
PubChem CID71965438
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one
SMILESO=C1C(=Cc2ccc(O)cc2)N(Cc2cccnc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C21H16N2O4S/c24-17-9-7-15(8-10-17)12-19-21(25)18-5-1-2-6-20(18)28(26,27)23(19)14-16-4-3-11-22-13-16/h1-13,24H,14H2
InChIKeyRJJONYQHRVLUAC-UHFFFAOYSA-N
XLogP3.22
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-hydroxyphenyl)methylidene]-2-(2-methylpropyl)-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71965394
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-3-ylmethylidene)-1λ6,2-benzothiazin-4-one
CID 71965035
2-benzyl-3-[[4-(dimethylamino)phenyl]methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71830005
ethyl 2-(3-benzylidene-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl)acetate
CID 53400137
(3E)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-prop-2-enyl-1λ6,2-benzothiazin-4-one
CID 17038691
3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2-pentyl-1λ6,2-benzothiazin-4-one
CID 53399792
(3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one
CID 47086971
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 28591723
6-benzylbenzo[c][1,2]benzothiazine 5,5-dioxide
CID 86120283
(3E)-3-benzylidene-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazin-4-one
CID 17038677
(3Z)-2-(2-hydroxyethyl)-1,1-dioxo-3-[[2-(pyridin-2-ylmethoxy)phenyl]methylidene]-1λ6,2-benzothiazin-4-one
CID 42537454
3-hydroxy-3-methyl-2-(pyridin-3-ylmethyl)isoindol-1-one
CID 572155

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one (CID 71965438) is 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one is O=C1C(=Cc2ccc(O)cc2)N(Cc2cccnc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one?
The InChIKey is RJJONYQHRVLUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-17-9-7-15(8-10-17)12-19-21(25)18-5-1-2-6-20(18)28(26,27)23(19)14-16-4-3-11-22-13-16/h1-13,24H,14H2.
What are the key properties of 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one?
3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one has a molecular weight of 392.44 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methylidene]-1,1-dioxo-2-(pyridin-3-ylmethyl)-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 71965438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).