5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine

C13H16N2O3S — CID 58429415

IUPAC5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESC=C(CC)COc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C13H16N2O3S/c1-3-9(2)7-18-11-6-4-5-10-8-19(16,17)15-13(14)12(10)11/h4-6H,2-3,7-8H2,1H3,(H2,14,15)
InChIKeyMBTLETKYRQHYRD-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.58
Rot. Bonds4

About 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine

5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (PubChem CID 58429415) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.

Molecular Properties

Compound Name5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
PubChem CID58429415
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESC=C(CC)COc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C13H16N2O3S/c1-3-9(2)7-18-11-6-4-5-10-8-19(16,17)15-13(14)12(10)11/h4-6H,2-3,7-8H2,1H3,(H2,14,15)
InChIKeyMBTLETKYRQHYRD-UHFFFAOYSA-N
XLogP1.58
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429548
5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429353
2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine
CID 58429310
2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine
CID 58429386
tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate
CID 161110059
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
6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate
CID 58429330
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-hydroxybenzamide
CID 158337892
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
tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate
CID 58429551

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The IUPAC name of 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (CID 58429415) is 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.
What is the SMILES notation for 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The canonical SMILES for 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is C=C(CC)COc1cccc2c1C(N)=NS(=O)(=O)C2.
What is the InChIKey of 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The InChIKey is MBTLETKYRQHYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-9(2)7-18-11-6-4-5-10-8-19(16,17)15-13(14)12(10)11/h4-6H,2-3,7-8H2,1H3,(H2,14,15).
What are the key properties of 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine has a molecular weight of 280.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is sourced from PubChem (CID 58429415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).