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

C56H62N6OS — CID 157419914

IUPAC2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
SMILESCC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/2C17H18N2.C11H13NO.C11H13NS/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;1-17(2,3)19-15-12-8-7-11-14(15)18-16(19)13-9-5-4-6-10-13;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-12H,1-3H3;2*4-7H,1-3H3
InChIKeyBPHCNFPLZGFUNH-UHFFFAOYSA-N
MW867.22 g/mol
LogP15.50
Rot. Bonds2

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

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole (PubChem CID 157419914) has the molecular formula C56H62N6OS and a molecular weight of 867.22 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
PubChem CID157419914
Molecular FormulaC56H62N6OS
Molecular Weight867.22 g/mol
Exact Mass866.47
IUPAC Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
SMILESCC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/2C17H18N2.C11H13NO.C11H13NS/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;1-17(2,3)19-15-12-8-7-11-14(15)18-16(19)13-9-5-4-6-10-13;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-12H,1-3H3;2*4-7H,1-3H3
InChIKeyBPHCNFPLZGFUNH-UHFFFAOYSA-N
XLogP15.50
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.22
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole
CID 161325644
2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine
CID 159047395
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-naphthalen-2-yl-1,3-benzoxazole;2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 160563783
5-tert-butyl-1,2,4-benzotriazine;6-tert-butyl-1,2,4-benzotriazine;7-tert-butyl-1,2,4-benzotriazine;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-methylbenzimidazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
CID 159650130
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
2-[4-(6,10-diphenylphenanthridin-3-yl)phenyl]-1,3-benzothiazole;2-[4-(6,10-diphenylphenanthridin-3-yl)phenyl]-1,3-benzoxazole;6,10-diphenyl-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthridine;methane
CID 159000306
2-phenyl-1-(trifluoromethyl)benzimidazole
CID 123856722
2-tert-butyl-1-[4-(2,10-diphenylanthracen-9-yl)phenyl]benzimidazole
CID 166043099
benzene;bis(1,1'-biphenyl);2-tert-butyl-1,3-benzothiazole;9-tert-butylcarbazole;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;octakis(2,2-dimethylpropane);ethane;methane;9-methylcarbazole;naphthalene;toluene
CID 163590428
1,2-diphenylbenzimidazole;ethane;iridium;propane
CID 142394497
1-tert-butyl-5-methyl-2-phenylbenzimidazole
CID 151472435

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole (CID 157419914) is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole is CC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)n1c(-c2ccccc2)nc2ccccc21.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole?
The InChIKey is BPHCNFPLZGFUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2.C11H13NO.C11H13NS/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;1-17(2,3)19-15-12-8-7-11-14(15)18-16(19)13-9-5-4-6-10-13;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-12H,1-3H3;2*4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole?
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole has a molecular weight of 867.22 g/mol, XLogP of 15.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole is sourced from PubChem (CID 157419914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).