2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane

C15H23NS — CID 142320574

IUPAC2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
SMILESCC.CCc1ccc2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C13H17NS.C2H6/c1-5-9-6-7-10-11(8-9)15-12(14-10)13(2,3)4;1-2/h6-8H,5H2,1-4H3;1-2H3
InChIKeyPYQOWWUWWIGZLU-UHFFFAOYSA-N
MW249.42 g/mol
LogP5.18
Rot. Bonds1

About 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane

2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane (PubChem CID 142320574) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane.

Molecular Properties

Compound Name2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
PubChem CID142320574
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane
SMILESCC.CCc1ccc2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C13H17NS.C2H6/c1-5-9-6-7-10-11(8-9)15-12(14-10)13(2,3)4;1-2/h6-8H,5H2,1-4H3;1-2H3
InChIKeyPYQOWWUWWIGZLU-UHFFFAOYSA-N
XLogP5.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-tert-butyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117413315
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
(2-tert-butyl-1,3-benzothiazol-5-yl)methanamine
CID 82286426
1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanol
CID 84698997
6-tert-butyl-2-ethyl-1,3-benzothiazole;ethane
CID 142320199
2,6-dichloro-4-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858964
3-(6-ethyl-1,3-benzothiazol-2-yl)aniline
CID 54858916
2-(6-tert-butyl-1,3-benzothiazol-2-yl)propan-2-amine
CID 84633257
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
2-(4-aminophenyl)-N-(2-tert-butyl-1,3-benzothiazol-6-yl)acetamide
CID 119773991
3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 108767769

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane?
The IUPAC name of 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane (CID 142320574) is 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane.
What is the SMILES notation for 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane?
The canonical SMILES for 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane is CC.CCc1ccc2nc(C(C)(C)C)sc2c1.
What is the InChIKey of 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane?
The InChIKey is PYQOWWUWWIGZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS.C2H6/c1-5-9-6-7-10-11(8-9)15-12(14-10)13(2,3)4;1-2/h6-8H,5H2,1-4H3;1-2H3.
What are the key properties of 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane?
2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane has a molecular weight of 249.42 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-ethyl-1,3-benzothiazole;ethane is sourced from PubChem (CID 142320574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).