7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride

C9H11FN2O2S — CID 142718191

IUPAC7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride
SMILESF.NCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C9H10N2O2S.FH/c10-4-3-5-1-2-6(12)7-8(5)14-9(13)11-7;/h1-2,12H,3-4,10H2,(H,11,13);1H
InChIKeyBJFQZSOFCKLYBL-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.95
Rot. Bonds2

About 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride

7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride (PubChem CID 142718191) has the molecular formula C9H11FN2O2S and a molecular weight of 230.26 g/mol. Its IUPAC name is 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride.

Molecular Properties

Compound Name7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride
PubChem CID142718191
Molecular FormulaC9H11FN2O2S
Molecular Weight230.26 g/mol
Exact Mass230.05
IUPAC Name7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride
SMILESF.NCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C9H10N2O2S.FH/c10-4-3-5-1-2-6(12)7-8(5)14-9(13)11-7;/h1-2,12H,3-4,10H2,(H,11,13);1H
InChIKeyBJFQZSOFCKLYBL-UHFFFAOYSA-N
XLogP0.95
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride?
The IUPAC name of 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride (CID 142718191) is 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride.
What is the SMILES notation for 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride?
The canonical SMILES for 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride is F.NCCc1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride?
The InChIKey is BJFQZSOFCKLYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S.FH/c10-4-3-5-1-2-6(12)7-8(5)14-9(13)11-7;/h1-2,12H,3-4,10H2,(H,11,13);1H.
What are the key properties of 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride?
7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride has a molecular weight of 230.26 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride is sourced from PubChem (CID 142718191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).