2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole

C16H23NS — CID 71228887

IUPAC2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole
SMILESCCC(C)(C)c1ccc2sc(C(C)(C)C)nc2c1
InChIInChI=1S/C16H23NS/c1-7-16(5,6)11-8-9-13-12(10-11)17-14(18-13)15(2,3)4/h8-10H,7H2,1-6H3
InChIKeyBXMXFHURANIOND-UHFFFAOYSA-N
MW261.43 g/mol
LogP5.28
Rot. Bonds2

About 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole

2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole (PubChem CID 71228887) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole
PubChem CID71228887
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole
SMILESCCC(C)(C)c1ccc2sc(C(C)(C)C)nc2c1
InChIInChI=1S/C16H23NS/c1-7-16(5,6)11-8-9-13-12(10-11)17-14(18-13)15(2,3)4/h8-10H,7H2,1-6H3
InChIKeyBXMXFHURANIOND-UHFFFAOYSA-N
XLogP5.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole (CID 71228887) is 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole is CCC(C)(C)c1ccc2sc(C(C)(C)C)nc2c1.
What is the InChIKey of 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole?
The InChIKey is BXMXFHURANIOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-7-16(5,6)11-8-9-13-12(10-11)17-14(18-13)15(2,3)4/h8-10H,7H2,1-6H3.
What are the key properties of 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole?
2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole has a molecular weight of 261.43 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-methylbutan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 71228887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).