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

C19H19ClN2O4S — CID 46506525

IUPAC(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCOCCN/C=C1\C(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C19H19ClN2O4S/c1-26-11-10-21-12-18-19(23)16-4-2-3-5-17(16)22(27(18,24)25)13-14-6-8-15(20)9-7-14/h2-9,12,21H,10-11,13H2,1H3/b18-12+
InChIKeyOFIOMAXYWDXSTC-LDADJPATSA-N
MW406.89 g/mol
LogP2.95
Rot. Bonds6

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

(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 46506525) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is (3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID46506525
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESCOCCN/C=C1\C(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C19H19ClN2O4S/c1-26-11-10-21-12-18-19(23)16-4-2-3-5-17(16)22(27(18,24)25)13-14-6-8-15(20)9-7-14/h2-9,12,21H,10-11,13H2,1H3/b18-12+
InChIKeyOFIOMAXYWDXSTC-LDADJPATSA-N
XLogP2.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The IUPAC name of (3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 46506525) is (3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for (3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The canonical SMILES for (3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one is COCCN/C=C1\C(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of (3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is OFIOMAXYWDXSTC-LDADJPATSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-26-11-10-21-12-18-19(23)16-4-2-3-5-17(16)22(27(18,24)25)13-14-6-8-15(20)9-7-14/h2-9,12,21H,10-11,13H2,1H3/b18-12+.
What are the key properties of (3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one?
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 406.89 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 46506525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).