(3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one

C23H19NO4S — CID 46230604

IUPAC(3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C(\O)c2ccccc2)N(CCc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H19NO4S/c25-22(18-11-5-2-6-12-18)21-23(26)19-13-7-8-14-20(19)29(27,28)24(21)16-15-17-9-3-1-4-10-17/h1-14,25H,15-16H2/b22-21+
InChIKeyMHTWWQJQPSDLTG-QURGRASLSA-N
MW405.48 g/mol
LogP4.04
Rot. Bonds4

About (3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one

(3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one (PubChem CID 46230604) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is (3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
PubChem CID46230604
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name(3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C(\O)c2ccccc2)N(CCc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H19NO4S/c25-22(18-11-5-2-6-12-18)21-23(26)19-13-7-8-14-20(19)29(27,28)24(21)16-15-17-9-3-1-4-10-17/h1-14,25H,15-16H2/b22-21+
InChIKeyMHTWWQJQPSDLTG-QURGRASLSA-N
XLogP4.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one (CID 46230604) is (3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one is O=C1/C(=C(\O)c2ccccc2)N(CCc2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one?
The InChIKey is MHTWWQJQPSDLTG-QURGRASLSA-N. The full InChI is InChI=1S/C23H19NO4S/c25-22(18-11-5-2-6-12-18)21-23(26)19-13-7-8-14-20(19)29(27,28)24(21)16-15-17-9-3-1-4-10-17/h1-14,25H,15-16H2/b22-21+.
What are the key properties of (3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one?
(3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one has a molecular weight of 405.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 46230604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).