3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one

C13H18N2OS — CID 84633867

IUPAC3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one
SMILESCC(C)(C)c1cccc2sc(=O)n(CCN)c12
InChIInChI=1S/C13H18N2OS/c1-13(2,3)9-5-4-6-10-11(9)15(8-7-14)12(16)17-10/h4-6H,7-8,14H2,1-3H3
InChIKeyOQJXOBOKVYAFOT-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.32
Rot. Bonds2

About 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one

3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one (PubChem CID 84633867) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one
PubChem CID84633867
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one
SMILESCC(C)(C)c1cccc2sc(=O)n(CCN)c12
InChIInChI=1S/C13H18N2OS/c1-13(2,3)9-5-4-6-10-11(9)15(8-7-14)12(16)17-10/h4-6H,7-8,14H2,1-3H3
InChIKeyOQJXOBOKVYAFOT-UHFFFAOYSA-N
XLogP2.32
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one (CID 84633867) is 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one is CC(C)(C)c1cccc2sc(=O)n(CCN)c12.
What is the InChIKey of 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one?
The InChIKey is OQJXOBOKVYAFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,3)9-5-4-6-10-11(9)15(8-7-14)12(16)17-10/h4-6H,7-8,14H2,1-3H3.
What are the key properties of 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one?
3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4-tert-butyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 84633867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).