5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C8H7NO4S — CID 115095516

IUPAC5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2cccc(O)c2N1
InChIInChI=1S/C8H7NO4S/c10-5-2-1-3-6-8(5)9-7(11)4-14(6,12)13/h1-3,10H,4H2,(H,9,11)
InChIKeyXVFWEVMPEKCDFD-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.12
Rot. Bonds

About 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 115095516) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID115095516
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2cccc(O)c2N1
InChIInChI=1S/C8H7NO4S/c10-5-2-1-3-6-8(5)9-7(11)4-14(6,12)13/h1-3,10H,4H2,(H,9,11)
InChIKeyXVFWEVMPEKCDFD-UHFFFAOYSA-N
XLogP0.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 59150138
7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 105356994
1,1-dioxo-1-benzothiophen-3-one;ethane
CID 90843424
6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099527
1-(2-hydroxyphenyl)-1,3-diazinane-2,4-dione
CID 15060157
1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride
CID 174157323
5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one
CID 115094758
3-methyl-1,1-dioxo-6-(trifluoromethyl)-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
CID 115098357
(3,3-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,4-benzothiazin-5-yl)methanamine
CID 115095877
1-hydroxy-1-oxo-1λ6-thia-4-azacyclohex-6-ene-3,5-dione
CID 90962358
5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
CID 84629996

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 115095516) is 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is O=C1CS(=O)(=O)c2cccc(O)c2N1.
What is the InChIKey of 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is XVFWEVMPEKCDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c10-5-2-1-3-6-8(5)9-7(11)4-14(6,12)13/h1-3,10H,4H2,(H,9,11).
What are the key properties of 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 213.21 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 115095516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).