(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one

C24H22N2O5S — CID 46276801

IUPAC(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCOc1cc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc(OC)c1
InChIInChI=1S/C24H22N2O5S/c1-30-19-12-18(13-20(14-19)31-2)25-15-23-24(27)21-10-6-7-11-22(21)26(32(23,28)29)16-17-8-4-3-5-9-17/h3-15,25H,16H2,1-2H3/b23-15+
InChIKeyNCCUCFZOAKPHHC-HZHRSRAPSA-N
MW450.52 g/mol
LogP4.19
Rot. Bonds6

About (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one

(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 46276801) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID46276801
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCOc1cc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc(OC)c1
InChIInChI=1S/C24H22N2O5S/c1-30-19-12-18(13-20(14-19)31-2)25-15-23-24(27)21-10-6-7-11-22(21)26(32(23,28)29)16-17-8-4-3-5-9-17/h3-15,25H,16H2,1-2H3/b23-15+
InChIKeyNCCUCFZOAKPHHC-HZHRSRAPSA-N
XLogP4.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506673
(3Z)-3-[(3-methylanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506667
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276827
(3Z)-3-[(4-methylanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506668
(3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506670
(3E)-3-[(4-ethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276756
(3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276754
(3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506548
(3Z)-3-[(3,5-dimethoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280742
(3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276751
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506525
(3E)-3-[[(2-chlorophenyl)methylamino]methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506702

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The IUPAC name of (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 46276801) is (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The canonical SMILES for (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one is COc1cc(N/C=C2\C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc(OC)c1.
What is the InChIKey of (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is NCCUCFZOAKPHHC-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-30-19-12-18(13-20(14-19)31-2)25-15-23-24(27)21-10-6-7-11-22(21)26(32(23,28)29)16-17-8-4-3-5-9-17/h3-15,25H,16H2,1-2H3/b23-15+.
What are the key properties of (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 450.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 46276801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).