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

C24H21ClN2O5S — CID 46276827

IUPAC(3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCOc1ccc(OC)c(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1
InChIInChI=1S/C24H21ClN2O5S/c1-31-18-11-12-22(32-2)20(13-18)26-14-23-24(28)19-5-3-4-6-21(19)27(33(23,29)30)15-16-7-9-17(25)10-8-16/h3-14,26H,15H2,1-2H3/b23-14+
InChIKeyHRKLIESDNCRFIU-OEAKJJBVSA-N
MW484.96 g/mol
LogP4.84
Rot. Bonds6

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

(3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 46276827) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is (3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID46276827
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Name(3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCOc1ccc(OC)c(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1
InChIInChI=1S/C24H21ClN2O5S/c1-31-18-11-12-22(32-2)20(13-18)26-14-23-24(28)19-5-3-4-6-21(19)27(33(23,29)30)15-16-7-9-17(25)10-8-16/h3-14,26H,15H2,1-2H3/b23-14+
InChIKeyHRKLIESDNCRFIU-OEAKJJBVSA-N
XLogP4.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.84
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

(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276801
(3Z)-1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyanilino)methylidene]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280766
(3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506548
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506525
(3E)-3-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[(4-chlorophenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276839
(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)-3-[(2-methoxyanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280697
(3Z)-3-[(3-methylanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506667
1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 54690088
(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-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The IUPAC name of (3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 46276827) is (3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for (3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The canonical SMILES for (3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one is COc1ccc(OC)c(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)c1.
What is the InChIKey of (3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is HRKLIESDNCRFIU-OEAKJJBVSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-31-18-11-12-22(32-2)20(13-18)26-14-23-24(28)19-5-3-4-6-21(19)27(33(23,29)30)15-16-7-9-17(25)10-8-16/h3-14,26H,15H2,1-2H3/b23-14+.
What are the key properties of (3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 484.96 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 46276827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).