(3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one

C22H16Cl2N2O3S — CID 46506548

IUPAC(3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESO=C1/C(=C/Nc2ccc(Cl)cc2Cl)S(=O)(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H16Cl2N2O3S/c23-16-10-11-19(18(24)12-16)25-13-21-22(27)17-8-4-5-9-20(17)26(30(21,28)29)14-15-6-2-1-3-7-15/h1-13,25H,14H2/b21-13-
InChIKeyDLVNNUWSPPWUSG-BKUYFWCQSA-N
MW459.35 g/mol
LogP5.48
Rot. Bonds4

About (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one

(3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 46506548) has the molecular formula C22H16Cl2N2O3S and a molecular weight of 459.35 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID46506548
Molecular FormulaC22H16Cl2N2O3S
Molecular Weight459.35 g/mol
Exact Mass458.03
IUPAC Name(3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESO=C1/C(=C/Nc2ccc(Cl)cc2Cl)S(=O)(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C22H16Cl2N2O3S/c23-16-10-11-19(18(24)12-16)25-13-21-22(27)17-8-4-5-9-20(17)26(30(21,28)29)14-15-6-2-1-3-7-15/h1-13,25H,14H2/b21-13-
InChIKeyDLVNNUWSPPWUSG-BKUYFWCQSA-N
XLogP5.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-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

(3E)-3-[(2,4-dimethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276751
(3Z)-3-[(3-chloroanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506670
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276827
(3E)-1-benzyl-3-[(3,5-dimethoxyanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276801
(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
(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
(3E)-3-[(4-bromoanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276754
(3E)-3-[(4-ethylanilino)methylidene]-1-[(4-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46276756
(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-methoxyanilino)methylidene]-1-[(3-methylphenyl)methyl]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506673

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The IUPAC name of (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 46506548) is (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The canonical SMILES for (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one is O=C1/C(=C/Nc2ccc(Cl)cc2Cl)S(=O)(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is DLVNNUWSPPWUSG-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S/c23-16-10-11-19(18(24)12-16)25-13-21-22(27)17-8-4-5-9-20(17)26(30(21,28)29)14-15-6-2-1-3-7-15/h1-13,25H,14H2/b21-13-.
What are the key properties of (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
(3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 459.35 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[(2,4-dichloroanilino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 46506548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).