6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one

C12H16N2O2S — CID 84615651

IUPAC6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one
SMILESCCC1Sc2ccc(N)cc2N(CCO)C1=O
InChIInChI=1S/C12H16N2O2S/c1-2-10-12(16)14(5-6-15)9-7-8(13)3-4-11(9)17-10/h3-4,7,10,15H,2,5-6,13H2,1H3
InChIKeyWMDVDAATGXBECA-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.48
Rot. Bonds3

About 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one

6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one (PubChem CID 84615651) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one
PubChem CID84615651
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one
SMILESCCC1Sc2ccc(N)cc2N(CCO)C1=O
InChIInChI=1S/C12H16N2O2S/c1-2-10-12(16)14(5-6-15)9-7-8(13)3-4-11(9)17-10/h3-4,7,10,15H,2,5-6,13H2,1H3
InChIKeyWMDVDAATGXBECA-UHFFFAOYSA-N
XLogP1.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one (CID 84615651) is 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one is CCC1Sc2ccc(N)cc2N(CCO)C1=O.
What is the InChIKey of 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one?
The InChIKey is WMDVDAATGXBECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-10-12(16)14(5-6-15)9-7-8(13)3-4-11(9)17-10/h3-4,7,10,15H,2,5-6,13H2,1H3.
What are the key properties of 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one?
6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-ethyl-4-(2-hydroxyethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).