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

C15H11NO4S — CID 5399294

IUPAC(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C(/O)c2ccccc2)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H11NO4S/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)21(19,20)16-13/h1-9,16-17H/b14-13-
InChIKeyKHLZLOGKPUQCLP-YPKPFQOOSA-N
MW301.32 g/mol
LogP2.09
Rot. Bonds1

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

(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 5399294) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID5399294
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C(/O)c2ccccc2)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H11NO4S/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)21(19,20)16-13/h1-9,16-17H/b14-13-
InChIKeyKHLZLOGKPUQCLP-YPKPFQOOSA-N
XLogP2.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
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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Related Compounds

3-[anilino(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 71399967
5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
CID 10978163
acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
CID 172774685
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid
CID 88605888
CID 173388656
CID 173388656
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 5399294) is (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is O=C1/C(=C(/O)c2ccccc2)NS(=O)(=O)c2ccccc21.
What is the InChIKey of (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is KHLZLOGKPUQCLP-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)21(19,20)16-13/h1-9,16-17H/b14-13-.
What are the key properties of (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 301.32 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 5399294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).