5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine

C12H16N2O3S — CID 58429548

IUPAC5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESCCCCOc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C12H16N2O3S/c1-2-3-7-17-10-6-4-5-9-8-18(15,16)14-12(13)11(9)10/h4-6H,2-3,7-8H2,1H3,(H2,13,14)
InChIKeyPZIUJBKZDRXCCH-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.41
Rot. Bonds4

About 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine

5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (PubChem CID 58429548) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.

Molecular Properties

Compound Name5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
PubChem CID58429548
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESCCCCOc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C12H16N2O3S/c1-2-3-7-17-10-6-4-5-9-8-18(15,16)14-12(13)11(9)10/h4-6H,2-3,7-8H2,1H3,(H2,13,14)
InChIKeyPZIUJBKZDRXCCH-UHFFFAOYSA-N
XLogP1.41
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429353
6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate
CID 58429330
5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429415
5-(2-cyclohexylethoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429557
5-(1,3-diethoxypropan-2-yloxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429695
2-amino-N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide
CID 58429702
2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine
CID 58429560
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-hydroxybenzamide
CID 158337892
5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429745
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-methoxypyridine-3-carboxamide
CID 159585179
5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 159417594
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 147276301

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The IUPAC name of 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (CID 58429548) is 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.
What is the SMILES notation for 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The canonical SMILES for 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is CCCCOc1cccc2c1C(N)=NS(=O)(=O)C2.
What is the InChIKey of 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The InChIKey is PZIUJBKZDRXCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-3-7-17-10-6-4-5-9-8-18(15,16)14-12(13)11(9)10/h4-6H,2-3,7-8H2,1H3,(H2,13,14).
What are the key properties of 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine has a molecular weight of 268.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is sourced from PubChem (CID 58429548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).