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

C12H16N2O4S — CID 58429353

IUPAC5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESCOCCCOc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C12H16N2O4S/c1-17-6-3-7-18-10-5-2-4-9-8-19(15,16)14-12(13)11(9)10/h2,4-5H,3,6-8H2,1H3,(H2,13,14)
InChIKeyAOAROSSTODGQAD-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.65
Rot. Bonds5

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

5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (PubChem CID 58429353) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.

Molecular Properties

Compound Name5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
PubChem CID58429353
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
SMILESCOCCCOc1cccc2c1C(N)=NS(=O)(=O)C2
InChIInChI=1S/C12H16N2O4S/c1-17-6-3-7-18-10-5-2-4-9-8-19(15,16)14-12(13)11(9)10/h2,4-5H,3,6-8H2,1H3,(H2,13,14)
InChIKeyAOAROSSTODGQAD-UHFFFAOYSA-N
XLogP0.65
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429548
6-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]hexyl sulfamate
CID 58429330
5-(2-cyclohexylethoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429557
5-(2-methylidenebutoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429415
5-(1,3-diethoxypropan-2-yloxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429695
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
tert-butyl 3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-3-ethylpentanoate
CID 161110059
2,2-dioxo-5-prop-1-en-2-yl-1H-2λ6,3-benzothiazin-4-amine
CID 58429386
5-[[(3S)-1-(4,6-dimethoxypyrimidin-2-yl)piperidin-3-yl]methoxy]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 159417594

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The IUPAC name of 5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine (CID 58429353) is 5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine.
What is the SMILES notation for 5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The canonical SMILES for 5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is COCCCOc1cccc2c1C(N)=NS(=O)(=O)C2.
What is the InChIKey of 5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
The InChIKey is AOAROSSTODGQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-17-6-3-7-18-10-5-2-4-9-8-19(15,16)14-12(13)11(9)10/h2,4-5H,3,6-8H2,1H3,(H2,13,14).
What are the key properties of 5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine?
5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine has a molecular weight of 284.34 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropoxy)-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine is sourced from PubChem (CID 58429353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).