6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole

C15H21NS — CID 134415067

IUPAC6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole
SMILESCc1c(C(C)(C)C)ccc2nc(C(C)C)sc12
InChIInChI=1S/C15H21NS/c1-9(2)14-16-12-8-7-11(15(4,5)6)10(3)13(12)17-14/h7-9H,1-6H3
InChIKeyALDHPCVOPJKFTJ-UHFFFAOYSA-N
MW247.41 g/mol
LogP5.03
Rot. Bonds1

About 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole

6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole (PubChem CID 134415067) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole
PubChem CID134415067
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole
SMILESCc1c(C(C)(C)C)ccc2nc(C(C)C)sc12
InChIInChI=1S/C15H21NS/c1-9(2)14-16-12-8-7-11(15(4,5)6)10(3)13(12)17-14/h7-9H,1-6H3
InChIKeyALDHPCVOPJKFTJ-UHFFFAOYSA-N
XLogP5.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole (CID 134415067) is 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole is Cc1c(C(C)(C)C)ccc2nc(C(C)C)sc12.
What is the InChIKey of 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole?
The InChIKey is ALDHPCVOPJKFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-9(2)14-16-12-8-7-11(15(4,5)6)10(3)13(12)17-14/h7-9H,1-6H3.
What are the key properties of 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole?
6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole has a molecular weight of 247.41 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-methyl-2-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 134415067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).