2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole

C22H26N2OS — CID 167547125

IUPAC2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1
InChIInChI=1S/C11H13NO.C11H13NS/c2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-7H,1-3H3
InChIKeyBXXGARQUJSPYEV-UHFFFAOYSA-N
MW366.53 g/mol
LogP6.72
Rot. Bonds

About 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole (PubChem CID 167547125) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
PubChem CID167547125
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1
InChIInChI=1S/C11H13NO.C11H13NS/c2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-7H,1-3H3
InChIKeyBXXGARQUJSPYEV-UHFFFAOYSA-N
XLogP6.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
CID 157419914
2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-(8-tert-butyldibenzofuran-2-yl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-1,3-benzoxazole;2-[4-(4-tert-butylphenyl)phenyl]-1,3-benzothiazole;N,N-diphenyl-1,3-benzothiazol-2-amine
CID 163935757
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole
CID 161325644
2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine
CID 158953604
1-(1,3-benzoxazol-2-yl)-1-(methylamino)ethanol
CID 150066000
2-(2-methylpentan-2-yl)-1,3-benzoxazole
CID 139407128
2-[bromo(difluoro)methyl]-1,3-benzoxazole
CID 10681971
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
CID 10901653

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole (CID 167547125) is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole is CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole?
The InChIKey is BXXGARQUJSPYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C11H13NS/c2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole?
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole has a molecular weight of 366.53 g/mol, XLogP of 6.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole is sourced from PubChem (CID 167547125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).