1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole

C54H70N10OS — CID 158724885

IUPAC1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole
SMILESCC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2n[nH]nc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccn2ccnc2c1
InChIInChI=1S/C8H7N.2C7H6N2.C7H5NO.C7H5NS.C6H5N3.6C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;6*1-2/h1-6,9H;1-6H;1-5H,(H,8,9);2*1-5H;1-4H,(H,7,8,9);6*1-2H3
InChIKeyIKJJVEYSFXCTKR-UHFFFAOYSA-N
MW907.29 g/mol
LogP16.30
Rot. Bonds

About 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole

1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole (PubChem CID 158724885) has the molecular formula C54H70N10OS and a molecular weight of 907.29 g/mol. Its IUPAC name is 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole.

Molecular Properties

Compound Name1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole
PubChem CID158724885
Molecular FormulaC54H70N10OS
Molecular Weight907.29 g/mol
Exact Mass906.55
IUPAC Name1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole
SMILESCC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2n[nH]nc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccn2ccnc2c1
InChIInChI=1S/C8H7N.2C7H6N2.C7H5NO.C7H5NS.C6H5N3.6C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;6*1-2/h1-6,9H;1-6H;1-5H,(H,8,9);2*1-5H;1-4H,(H,7,8,9);6*1-2H3
InChIKeyIKJJVEYSFXCTKR-UHFFFAOYSA-N
XLogP16.30
TPSA142.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.29
LogP ≤ 516.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;tetrakis(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-1,3-thiazole;2-tert-butyl-5-phenyl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 157130984
3-bromo-5-tert-butyl-1,2,4-thiadiazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butyl-3-chloro-1,2,4-thiadiazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4-cyclopropyl-1,3-thiazole;5-tert-butyl-2-cyclopropyl-1,3-thiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;2-tert-butyl-4-methyl-1,3-thiazole;5-tert-butyl-2-methyl-1,3-thiazole;2-tert-butyl-5-methyl-4-(trifluoromethyl)-1,3-thiazole;5-tert-butyl-4-methyl-2-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-5-phenyl-1,3,4-thiadiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;5-tert-butyl-1,2,4-thiadiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole;5-tert-butyl-3-(trifluoromethyl)-1,2,4-thiadiazole;2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole
CID 157884927
2-tert-butylbenzonitrile;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylimidazole;2-tert-butyl-3H-indole;3-tert-butylisoquinoline;4-tert-butyl-1-methylpyrazole;4-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butylquinazoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;4-(2,2-dimethylpropyl)oxane
CID 159544015
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-5-cyclopropyl-1,3,4-thiadiazole;5-tert-butyl-3-cyclopropyl-1,2,4-thiadiazole;2-tert-butyl-4-cyclopropyl-1,3-thiazole;2-tert-butyl-4,5-dimethyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;tris(5-tert-butyl-3-methyl-1,2,4-thiadiazole);2-tert-butyl-5-methyl-4-(trifluoromethyl)-1,3-thiazole;2-tert-butyl-5-phenyl-1,3,4-thiadiazole;2-tert-butyl-4-propan-2-yl-1,3-thiazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;2-tert-butyl-5-(trifluoromethyl)-1,3,4-thiadiazole;5-tert-butyl-3-(trifluoromethyl)-1,2,4-thiadiazole;2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole
CID 159932616
2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-2H-1,3-benzoxazole;2,3-dimethyl-1,3-oxazol-3-ium;1,2-dimethylpyrimidin-1-ium;1,2-dimethyl-5-(trifluoromethyl)pyridin-1-ium;3-methyldithiol-1-ium;2-methyl-1,3-oxazole;2-methylpyrylium;2-methylthiopyrylium;1,2,3-trimethylbenzimidazol-3-ium;1,2,3-trimethyl-2H-imidazole-1,3-diium;1,2,3-trimethylpyrazol-1-ium;1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 160116091
6-methyl-1H-benzimidazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;bis(5-methyl-2H-benzotriazole);6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indole;5-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-2-(trifluoromethyl)-1H-benzimidazole
CID 160297141
bis(1H-benzimidazole);bis(2H-benzimidazole);tris(1-benzofuran);1,3-benzothiazole;1-benzothiophene;bis(1,3-benzoxazole);2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;bis(furo[2,3-b]pyridine);imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);2-methylideneindole;2-methyl-1,5-naphthyridine;1,5-naphthyridine;2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;quinoline;[1,2,4]triazolo[1,5-a]pyridine
CID 162093117
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;6-tert-butylimidazo[1,2-a]pyridine;2-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,7-naphthyridine;4-tert-butyl-1H-pyrazole;5-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylpyridine;4-tert-butyl-3H-pyrrole;3-tert-butylquinoline;6-tert-butylquinoline;5-tert-butyl-4H-triazole;2-(2,2-dimethylpropyl)pyridine;1-propan-2-ylpyrrolidine;2-propan-2-yl-3H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoro-N-(2,2,4-trimethylpentan-3-yl)acetamide
CID 165077137
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;6-tert-butylimidazo[1,2-a]pyridine;2-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,7-naphthyridine;4-tert-butyl-1H-pyrazole;5-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylpyridine;3-tert-butylquinoline;6-tert-butylquinoline;2,4-dimethylpentane;2-(2,2-dimethylpropyl)pyridine;2-methylpropylcyclopropane;propan-2-ylcyclobutane;propan-2-ylcyclohexane;propan-2-ylcyclopentane;propan-2-ylcyclopropane;4-propan-2-yl-3H-pyrrole;1-propan-2-ylpyrrolidine;2-propan-2-yl-3H-pyrrolo[3,2-b]pyridine;5-propan-2-yl-4H-triazole;2,2,2-trifluoro-N-(2,2,4-trimethylpentan-3-yl)acetamide;2,2,3-trimethylbutane;N-(2,2,4-trimethylpentan-3-yl)acetamide
CID 165109275
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;pteridine
CID 68751654
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole?
The IUPAC name of 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole (CID 158724885) is 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole.
What is the SMILES notation for 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole?
The canonical SMILES for 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole is CC.CC.CC.CC.CC.CC.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2n[nH]nc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccn2ccnc2c1.
What is the InChIKey of 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole?
The InChIKey is IKJJVEYSFXCTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.2C7H6N2.C7H5NO.C7H5NS.C6H5N3.6C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;6*1-2/h1-6,9H;1-6H;1-5H,(H,8,9);2*1-5H;1-4H,(H,7,8,9);6*1-2H3.
What are the key properties of 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole?
1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole has a molecular weight of 907.29 g/mol, XLogP of 16.30, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole is sourced from PubChem (CID 158724885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).