1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole

C50H73N5OS — CID 162007786

IUPAC1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole
SMILESC1=NCc2ccccc21.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cn1cnc2ccccc21.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C8H8N2.C8H7N.C7H5NO.C7H5NS.4C5H12/c1-10-6-9-7-4-2-3-5-8(7)10;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-7-6(3-1)8-5-9-7;4*1-5(2,3)4/h2-6H,1H3;1-5H,6H2;2*1-5H;4*1-4H3
InChIKeyYTBKHZIFQSKVNN-UHFFFAOYSA-N
MW792.24 g/mol
LogP15.53
Rot. Bonds

About 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole

1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole (PubChem CID 162007786) has the molecular formula C50H73N5OS and a molecular weight of 792.24 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole.

Molecular Properties

Compound Name1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole
PubChem CID162007786
Molecular FormulaC50H73N5OS
Molecular Weight792.24 g/mol
Exact Mass791.55
IUPAC Name1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole
SMILESC1=NCc2ccccc21.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cn1cnc2ccccc21.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C8H8N2.C8H7N.C7H5NO.C7H5NS.4C5H12/c1-10-6-9-7-4-2-3-5-8(7)10;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-7-6(3-1)8-5-9-7;4*1-5(2,3)4/h2-6H,1H3;1-5H,6H2;2*1-5H;4*1-4H3
InChIKeyYTBKHZIFQSKVNN-UHFFFAOYSA-N
XLogP15.53
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.24
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethylpropane;1-methylbenzimidazole
CID 167554382
6-[3-[7-[3-(1,3-benzothiazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzothiazole;6-[3-[7-[3-(1,3-benzoxazol-6-yl)phenyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole;1-methyl-2-[3-[7-[3-(1-methylbenzimidazol-2-yl)phenyl]triphenylen-2-yl]phenyl]benzimidazole;1-methyl-6-[3-[7-[3-(3-methylbenzimidazol-5-yl)phenyl]triphenylen-2-yl]phenyl]benzimidazole
CID 159603782
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline
CID 159112164
CID 172839062
CID 172839062
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;ethane;1H-indene;1H-isoindole
CID 160744488
1,3-benzothiazole;1,2,3-benzoxadiazole
CID 175568025
benzene;1,3-benzothiazole;cyclohexane
CID 158485406
1-methylbenzimidazole;propane
CID 91130597
5-tert-butyl-1-benzofuran;5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;5-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole
CID 159083031
CID 161250572
CID 161250572
1,3-benzothiazole;trihydrochloride
CID 162189976
octakis(1,3-benzothiazole);sulfane
CID 173324926

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole?
The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole (CID 162007786) is 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole.
What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole?
The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole is C1=NCc2ccccc21.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cn1cnc2ccccc21.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole?
The InChIKey is YTBKHZIFQSKVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C8H7N.C7H5NO.C7H5NS.4C5H12/c1-10-6-9-7-4-2-3-5-8(7)10;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-7-6(3-1)8-5-9-7;4*1-5(2,3)4/h2-6H,1H3;1-5H,6H2;2*1-5H;4*1-4H3.
What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole?
1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole has a molecular weight of 792.24 g/mol, XLogP of 15.53, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1,3-benzoxazole;tetrakis(2,2-dimethylpropane);1H-isoindole;1-methylbenzimidazole is sourced from PubChem (CID 162007786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).