5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole

C126H154N14O2S3 — CID 158325406

IUPAC5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole
SMILESCC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC=N2.CC(C)(C)c1ccc2c(c1)CN=C2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2nccn2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2nsnc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)c1ccc2ncsc2c1
InChIInChI=1S/C13H15N.C12H14N2.3C12H15N.C12H16O2.2C11H14N2.C11H13NS.C10H12N2S.C10H11NS/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-4-5-10-12-6-7-13(10)8-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-10(2,3)7-4-5-8-9(6-7)12-13-11-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h4-9H,1-3H3;4-8H,1-3H3;4-7H,8H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-8,13H,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3,(H,12,13);4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;3-7H,1-2H3
InChIKeyGPINWZSPQKSMQJ-UHFFFAOYSA-N
MW1992.91 g/mol
LogP34.33
Rot. Bonds1

About 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole

5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole (PubChem CID 158325406) has the molecular formula C126H154N14O2S3 and a molecular weight of 1992.91 g/mol. Its IUPAC name is 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole
PubChem CID158325406
Molecular FormulaC126H154N14O2S3
Molecular Weight1992.91 g/mol
Exact Mass1991.15
IUPAC Name5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole
SMILESCC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC=N2.CC(C)(C)c1ccc2c(c1)CN=C2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2nccn2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2nsnc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)c1ccc2ncsc2c1
InChIInChI=1S/C13H15N.C12H14N2.3C12H15N.C12H16O2.2C11H14N2.C11H13NS.C10H12N2S.C10H11NS/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-4-5-10-12-6-7-13(10)8-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-10(2,3)7-4-5-8-9(6-7)12-13-11-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h4-9H,1-3H3;4-8H,1-3H3;4-7H,8H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-8,13H,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3,(H,12,13);4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;3-7H,1-2H3
InChIKeyGPINWZSPQKSMQJ-UHFFFAOYSA-N
XLogP34.33
TPSA195.18 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds1
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001992.91
LogP ≤ 534.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole with MolForge

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Related Compounds

4-chloro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1,3-benzothiazole;1,2-dimethylbenzimidazole;6-fluoro-2-methyl-1,3-benzothiazole;2-methyl-1H-benzimidazole;6-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;5-methyl-2H-benzotriazole;(4-methylcyclohexyl)benzene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-1H-indazole;6-methyl-1H-indazole;3-methylisoquinoline;3-methylquinoline;7-methyl-1,2,3,4-tetrahydroquinoline;2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole;2,5,6-trimethyl-1H-benzimidazole
CID 157546607
4-chloro-2-methyl-1,3-benzothiazole;1,2-dimethylbenzimidazole;bis(2,3-dimethylquinoline);fluoromethane;2-methyl-1H-benzimidazole;bis(2-methyl-1,3-benzothiazole);6-methyl-1,3-benzothiazole;5-methyl-2H-benzotriazole;(4-methylcyclohexyl)benzene;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methyl-1,2-dihydroquinoline;methyl hypochlorite;5-methyl-1H-indazole;6-methyl-1H-indazole;5-methylisoquinoline;6-methylquinoline;2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole;2,5,6-trimethyl-1H-benzimidazole
CID 157907059
4-chloro-2-methyl-1,3-benzothiazole;1,2-dimethylbenzimidazole;6-fluoro-2-methyl-1,3-benzothiazole;2-methyl-1H-benzimidazole;6-methyl-1H-benzimidazole;2-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;5-methyl-2H-benzotriazole;(4-methylcyclohexyl)benzene;6-methyl-2,3-dihydro-1,4-benzodioxine;5-methyl-1H-indazole;6-methyl-1H-indazole;2-methyl-6-(trifluoromethoxy)-1,3-benzothiazole;2,5,6-trimethyl-1H-benzimidazole
CID 160273767
CID 160791043
CID 160791043
2-(cyclopropylmethyl)-5-propan-2-ylindazole;1,2-dimethyl-6-propan-2-ylbenzimidazole;4-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;bis(2-methyl-5-propan-2-ylindazole);1-methyl-5-propan-2-ylpyridin-2-one;2-methyl-6-propan-2-yl-1-(trifluoromethyl)benzimidazole;6-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;6-propan-2-ylquinoline
CID 164978253
5-Tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline
CID 169429330
1-[4-(9H-carbazol-1-yl)-6-cinnolin-3-yl-6-(1H-indazol-3-yl)-8a-indolizin-1-yl-7-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-4-isoquinolin-1-yl-1-(1,5-naphthyridin-2-yl)-2-phenanthridin-1-yl-2-phthalazin-1-yl-5-pteridin-2-yl-5-(7H-purin-2-yl)-3-(9H-pyrido[3,4-b]indol-1-yl)-7-quinazolin-2-yl-3-quinolin-2-yl-4a-(4H-quinolizin-1-yl)-8-quinoxalin-2-ylnaphthalen-1-yl]-6-(1H-imidazol-2-yl)-8-phenoxathiin-1-yl-4-pyrazin-2-yl-5-(1H-pyrazol-3-yl)-2-pyridazin-3-yl-3-pyrimidin-2-yl-7-(1H-pyrrol-2-yl)acridine
CID 141294656
3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157050923
2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-benzothiophene;tert-butylcyclohexane;5-tert-butyl-2,3-dihydro-1H-benzimidazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1H-imidazo[4,5-b]pyridine;5-tert-butyl-1H-indole;5-tert-butylindolizine;5-tert-butylisoquinoline;2-tert-butylpyrimidine;4-tert-butylpyrimidine;6-tert-butylquinoxaline;2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-[1,3]thiazolo[4,5-b]pyrazine;2-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2-tert-butyl-[1,3]thiazolo[4,5-c]pyridine;2-tert-butylthieno[2,3-b]pyridine;7-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;4-methylpyridazine;2-methyl-[1,3]thiazolo[5,4-c]pyridine
CID 157096277
bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;1-(3-propan-2-ylphenyl)imidazole;1-(3-propan-2-ylphenyl)pyrazole;3-(3-propan-2-ylphenyl)pyridine;1-(3-propan-2-ylphenyl)tetrazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;4-(3-propan-2-ylphenyl)-1,2,4-triazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one
CID 157187726
(1R,5R)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine;1-propan-2-yl-3,4-dihydro-2H-quinoline;2-propan-2-ylimidazo[1,2-a]pyridine;2-propan-2-yl-1H-indole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;3-propan-2-ylpyrazolo[1,5-a]pyridine;3-propan-2-ylpyridazine;1-propan-2-ylpyrrolidine;2-propan-2-yl-1H-pyrrolo[2,3-c]pyridine;6-propan-2-ylquinoline;2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1,3-thiazole
CID 157213196
3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;6-methyl-1H-benzimidazole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline
CID 157624453

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole (CID 158325406) is 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole is CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC=N2.CC(C)(C)c1ccc2c(c1)CN=C2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2nccn2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2nsnc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)c1ccc2ncsc2c1.
What is the InChIKey of 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole?
The InChIKey is GPINWZSPQKSMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H14N2.3C12H15N.C12H16O2.2C11H14N2.C11H13NS.C10H12N2S.C10H11NS/c1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-4-5-10-12-6-7-13(10)8-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-10(2,3)7-4-5-8-9(6-7)12-13-11-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h4-9H,1-3H3;4-8H,1-3H3;4-7H,8H2,1-3H3;4-5,7-8H,6H2,1-3H3;4-8,13H,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3,(H,12,13);4-8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;3-7H,1-2H3.
What are the key properties of 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole?
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole has a molecular weight of 1992.91 g/mol, XLogP of 34.33, 1 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 158325406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).