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

C16H13NO4S — CID 3884036

IUPAC3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCN1C(=C(O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H13NO4S/c1-17-14(15(18)11-7-3-2-4-8-11)16(19)12-9-5-6-10-13(12)22(17,20)21/h2-10,18H,1H3
InChIKeyZLCDPQJQYYYFQB-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.43
Rot. Bonds1

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

3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 3884036) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID3884036
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCN1C(=C(O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H13NO4S/c1-17-14(15(18)11-7-3-2-4-8-11)16(19)12-9-5-6-10-13(12)22(17,20)21/h2-10,18H,1H3
InChIKeyZLCDPQJQYYYFQB-UHFFFAOYSA-N
XLogP2.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.43
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 3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 3884036) is 3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one is CN1C(=C(O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is ZLCDPQJQYYYFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-17-14(15(18)11-7-3-2-4-8-11)16(19)12-9-5-6-10-13(12)22(17,20)21/h2-10,18H,1H3.
What are the key properties of 3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one?
3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 315.35 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 3884036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).