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

C22H17NO4S — CID 6227694

IUPAC(3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C(\O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C22H17NO4S/c24-21(17-11-5-2-6-12-17)20-22(25)18-13-7-8-14-19(18)28(26,27)23(20)15-16-9-3-1-4-10-16/h1-14,24H,15H2/b21-20+
InChIKeyMWCIWJMWZTTWIQ-QZQOTICOSA-N
MW391.45 g/mol
LogP4.00
Rot. Bonds3

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

(3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 6227694) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID6227694
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name(3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C(\O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C22H17NO4S/c24-21(17-11-5-2-6-12-17)20-22(25)18-13-7-8-14-19(18)28(26,27)23(20)15-16-9-3-1-4-10-16/h1-14,24H,15H2/b21-20+
InChIKeyMWCIWJMWZTTWIQ-QZQOTICOSA-N
XLogP4.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.00
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)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 6227694) is (3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is O=C1/C(=C(\O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is MWCIWJMWZTTWIQ-QZQOTICOSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-21(17-11-5-2-6-12-17)20-22(25)18-13-7-8-14-19(18)28(26,27)23(20)15-16-9-3-1-4-10-16/h1-14,24H,15H2/b21-20+.
What are the key properties of (3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
(3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 391.45 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-benzyl-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 6227694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).