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

C9H10N2O2S — CID 10856744

IUPAC7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESNCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C9H10N2O2S/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)
InChIKeyYPLJLRNXOFWVTL-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.80
Rot. Bonds2

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

7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 10856744) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID10856744
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESNCCc1ccc(O)c2[nH]c(=O)sc12
InChIInChI=1S/C9H10N2O2S/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)
InChIKeyYPLJLRNXOFWVTL-UHFFFAOYSA-N
XLogP0.80
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.80
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?
The IUPAC name of 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 10856744) is 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one is NCCc1ccc(O)c2[nH]c(=O)sc12.
What is the InChIKey of 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is YPLJLRNXOFWVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/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).
What are the key properties of 7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 210.26 g/mol, XLogP of 0.80, 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 is sourced from PubChem (CID 10856744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).