(3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one

C24H22N2O4S — CID 46506673

IUPAC(3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCOc1cccc(N/C=C2/C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)c1
InChIInChI=1S/C24H22N2O4S/c1-17-7-5-8-18(13-17)16-26-22-12-4-3-11-21(22)24(27)23(31(26,28)29)15-25-19-9-6-10-20(14-19)30-2/h3-15,25H,16H2,1-2H3/b23-15-
InChIKeyKOYOQGHLVWWKNN-HAHDFKILSA-N
MW434.52 g/mol
LogP4.49
Rot. Bonds5

About (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one

(3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 46506673) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID46506673
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name(3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCOc1cccc(N/C=C2/C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)c1
InChIInChI=1S/C24H22N2O4S/c1-17-7-5-8-18(13-17)16-26-22-12-4-3-11-21(22)24(27)23(31(26,28)29)15-25-19-9-6-10-20(14-19)30-2/h3-15,25H,16H2,1-2H3/b23-15-
InChIKeyKOYOQGHLVWWKNN-HAHDFKILSA-N
XLogP4.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(3-methylanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506667
(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)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276801
(3E)-3-[[(2-chlorophenyl)methylamino]methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506702
(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
(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-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276827
(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)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506525

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The IUPAC name of (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 46506673) is (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The canonical SMILES for (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is COc1cccc(N/C=C2/C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)c1.
What is the InChIKey of (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is KOYOQGHLVWWKNN-HAHDFKILSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-17-7-5-8-18(13-17)16-26-22-12-4-3-11-21(22)24(27)23(31(26,28)29)15-25-19-9-6-10-20(14-19)30-2/h3-15,25H,16H2,1-2H3/b23-15-.
What are the key properties of (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
(3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 434.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 46506673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).