4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one

C12H16N2O2S — CID 84616470

IUPAC4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one
SMILESNCCOCCN1C(=O)CSc2ccccc21
InChIInChI=1S/C12H16N2O2S/c13-5-7-16-8-6-14-10-3-1-2-4-11(10)17-9-12(14)15/h1-4H,5-9,13H2
InChIKeyQIHXCXIAGZWBPP-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.10
Rot. Bonds5

About 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one

4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one (PubChem CID 84616470) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one
PubChem CID84616470
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one
SMILESNCCOCCN1C(=O)CSc2ccccc21
InChIInChI=1S/C12H16N2O2S/c13-5-7-16-8-6-14-10-3-1-2-4-11(10)17-9-12(14)15/h1-4H,5-9,13H2
InChIKeyQIHXCXIAGZWBPP-UHFFFAOYSA-N
XLogP1.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.10
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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Related Compounds

4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
4-(3,3-dimethylbutyl)-1,4-benzothiazin-3-one
CID 129255478
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379674
2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921422
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117
4-(2-aminoethyl)-6-(methylamino)-1,4-benzothiazin-3-one
CID 115195267
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
propyl 4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]benzoate
CID 27669347
N-cyclopropyl-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
CID 42786222

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one (CID 84616470) is 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one is NCCOCCN1C(=O)CSc2ccccc21.
What is the InChIKey of 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one?
The InChIKey is QIHXCXIAGZWBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c13-5-7-16-8-6-14-10-3-1-2-4-11(10)17-9-12(14)15/h1-4H,5-9,13H2.
What are the key properties of 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one?
4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 84616470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).