2,6-bis(2-methylpropyl)-1,3-benzothiazole

C15H21NS — CID 58138489

IUPAC2,6-bis(2-methylpropyl)-1,3-benzothiazole
SMILESCC(C)Cc1ccc2nc(CC(C)C)sc2c1
InChIInChI=1S/C15H21NS/c1-10(2)7-12-5-6-13-14(9-12)17-15(16-13)8-11(3)4/h5-6,9-11H,7-8H2,1-4H3
InChIKeyJSGIZBYZCSSMFQ-UHFFFAOYSA-N
MW247.41 g/mol
LogP4.69
Rot. Bonds4

About 2,6-bis(2-methylpropyl)-1,3-benzothiazole

2,6-bis(2-methylpropyl)-1,3-benzothiazole (PubChem CID 58138489) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 2,6-bis(2-methylpropyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2,6-bis(2-methylpropyl)-1,3-benzothiazole
PubChem CID58138489
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name2,6-bis(2-methylpropyl)-1,3-benzothiazole
SMILESCC(C)Cc1ccc2nc(CC(C)C)sc2c1
InChIInChI=1S/C15H21NS/c1-10(2)7-12-5-6-13-14(9-12)17-15(16-13)8-11(3)4/h5-6,9-11H,7-8H2,1-4H3
InChIKeyJSGIZBYZCSSMFQ-UHFFFAOYSA-N
XLogP4.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-methylpropyl)-1,3-benzothiazole?
The IUPAC name of 2,6-bis(2-methylpropyl)-1,3-benzothiazole (CID 58138489) is 2,6-bis(2-methylpropyl)-1,3-benzothiazole.
What is the SMILES notation for 2,6-bis(2-methylpropyl)-1,3-benzothiazole?
The canonical SMILES for 2,6-bis(2-methylpropyl)-1,3-benzothiazole is CC(C)Cc1ccc2nc(CC(C)C)sc2c1.
What is the InChIKey of 2,6-bis(2-methylpropyl)-1,3-benzothiazole?
The InChIKey is JSGIZBYZCSSMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-10(2)7-12-5-6-13-14(9-12)17-15(16-13)8-11(3)4/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of 2,6-bis(2-methylpropyl)-1,3-benzothiazole?
2,6-bis(2-methylpropyl)-1,3-benzothiazole has a molecular weight of 247.41 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-methylpropyl)-1,3-benzothiazole is sourced from PubChem (CID 58138489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).