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

C13H18N2O3S — CID 58429310

IUPAC2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine
SMILESCCC(CC)Oc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C13H18N2O3S/c1-3-10(4-2)18-11-7-5-6-9-8-19(16,17)15-13(14)12(9)11/h5-7,10H,3-4,8H2,1-2H3,(H2,14,15)
InChIKeyLQKWBZGNMZZRKJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.80
Rot. Bonds4

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

2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine (PubChem CID 58429310) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine.

Molecular Properties

Compound Name2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine
PubChem CID58429310
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine
SMILESCCC(CC)Oc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C13H18N2O3S/c1-3-10(4-2)18-11-7-5-6-9-8-19(16,17)15-13(14)12(9)11/h5-7,10H,3-4,8H2,1-2H3,(H2,14,15)
InChIKeyLQKWBZGNMZZRKJ-UHFFFAOYSA-N
XLogP1.80
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-diethoxypropan-2-yloxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429695
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
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
2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine
CID 58429386
5-methylsulfonyl-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429326
2,2-dioxo-5-(pyrrolidin-1-ium-3-ylmethoxy)-1H-2λ6,3-benzothiazin-4-amine
CID 58429560
5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429745
5-N-hexyl-2,2-dioxo-1H-2λ6,3-benzothiazine-4,5-diamine
CID 58429255
2-amino-N-[6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl]acetamide
CID 58429702
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine?
The IUPAC name of 2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine (CID 58429310) is 2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine.
What is the SMILES notation for 2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine?
The canonical SMILES for 2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine is CCC(CC)Oc1cccc2c1C(N)=NS(=O)(=O)C2.
What is the InChIKey of 2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine?
The InChIKey is LQKWBZGNMZZRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-10(4-2)18-11-7-5-6-9-8-19(16,17)15-13(14)12(9)11/h5-7,10H,3-4,8H2,1-2H3,(H2,14,15).
What are the key properties of 2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine?
2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine has a molecular weight of 282.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-5-pentan-3-yloxy-1H-2λ6,3-benzothiazin-4-amine is sourced from PubChem (CID 58429310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).