2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline

C148H172N12OS3 — CID 157173301

IUPAC2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ccncc12.CC(C)(C)c1cccc2ocnc12.CC(C)(C)c1cccc2scnc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccc2ccccc12
InChIInChI=1S/8C13H15N.C11H13NO.3C11H13NS/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)12-6-4-5-10-7-8-14-9-11(10)12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h8*4-9H,1-3H3;4*4-7H,1-3H3
InChIKeyANSLITHAYLNFKR-UHFFFAOYSA-N
MW2231.29 g/mol
LogP42.17
Rot. Bonds

About 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline

2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline (PubChem CID 157173301) has the molecular formula C148H172N12OS3 and a molecular weight of 2231.29 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
PubChem CID157173301
Molecular FormulaC148H172N12OS3
Molecular Weight2231.29 g/mol
Exact Mass2229.29
IUPAC Name2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ccncc12.CC(C)(C)c1cccc2ocnc12.CC(C)(C)c1cccc2scnc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccc2ccccc12
InChIInChI=1S/8C13H15N.C11H13NO.3C11H13NS/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)12-6-4-5-10-7-8-14-9-11(10)12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h8*4-9H,1-3H3;4*4-7H,1-3H3
InChIKeyANSLITHAYLNFKR-UHFFFAOYSA-N
XLogP42.17
TPSA167.82 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002231.29
LogP ≤ 542.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline with MolForge

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Launch Full Analysis

Related Compounds

2-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4-dimethylthieno[2,3-c]pyridin-3-yl]-1,3-oxazole;7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-2-propan-2-ylthieno[2,3-c]pyridine;5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)quinolin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium)
CID 157772432
methane;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);6-methyl-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-benzoxazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);5-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 158586125
2-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzothiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,5-dimethylpyridin-1-ium-4-yl]-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
CID 159630054
6-(3-Tert-butyl-5-methylphenyl)-3-(2,2-dimethylpropyl)-4-methylthieno[2,3-f]isoquinoline;6-(3-tert-butyl-5-methylphenyl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;6-(4-tert-butylnaphthalen-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;9-(4-tert-butylnaphthalen-2-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;9-(4-tert-butylnaphthalen-2-yl)-3-(2,2-dimethylpropyl)thieno[3,2-h]isoquinoline;6-(4-tert-butylnaphthalen-2-yl)-3-(3,3,3-trifluoropropyl)thieno[2,3-f]isoquinoline;6-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)-2-methylfuro[2,3-f]isoquinoline;9-(3,5-dimethylphenyl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;9-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)thieno[3,2-h]isoquinoline
CID 161324597
5-[2-(4-Tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;6-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole
CID 162208146
1-Bromo-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-bromo-2-(2,2,4,4-tetramethylpentan-3-yl)pyridine;4-chloro-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole;5-fluoro-2-(2,2,4,4-tetramethylpentan-3-yl)pyridine;methane;bis(1-methyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene);bis(5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)pyridine);5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)quinoline;bis(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine;1-(2,2,4,4-tetramethylpentan-3-yl)-2-(trifluoromethyl)benzene
CID 162269124
Methane;1-methyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;tetrakis(5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)pyridine);5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)quinoline;tris(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine;1-(2,2,4,4-tetramethylpentan-3-yl)-2-(trifluoromethyl)benzene
CID 162270588
Tris(1-methyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene);tris(5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)pyridine);5-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)quinoline;tris(4-methyl-2-(2,2,4,4-tetramethylpentan-3-yl)-1,3-thiazole);1-phenyl-4-(2,2,4,4-tetramethylpentan-3-yl)benzene;5-(2,2,4,4-tetramethylpentan-3-yl)-1,3-benzoxazole;3-(2,2,4,4-tetramethylpentan-3-yl)pyridine;1-(2,2,4,4-tetramethylpentan-3-yl)-2-(trifluoromethyl)benzene;2-(2,2,4,4-tetramethylpentan-3-yl)-5-(trifluoromethyl)pyridine
CID 162303924
5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole
CID 167638320
2-[10-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
CID 58480105
3-ethyl-5,6-dimethyl-2-[3-methyl-5-(1,6,7-trimethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-3a,7a-dihydro-1,3-benzothiazole;1-ethyl-2-[(1E,3E)-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]benzo[e][1,3]benzoxazol-1-ium;3-(2-phenoxyethyl)-2-[5-[1-(2-phenoxyethyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]-5-phenyl-1,3-benzothiazole
CID 91549155
6-[2-[5-[3-[5-(1,3-Benzothiazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]-2-[5-[3-[5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-5-methylphenyl]-3-pyridinyl]-1,3-benzoxazole
CID 123812009

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline (CID 157173301) is 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline is CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ccncc12.CC(C)(C)c1cccc2ocnc12.CC(C)(C)c1cccc2scnc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccc2ccccc12.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline?
The InChIKey is ANSLITHAYLNFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/8C13H15N.C11H13NO.3C11H13NS/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)12-6-4-5-10-7-8-14-9-11(10)12;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h8*4-9H,1-3H3;4*4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline?
2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline has a molecular weight of 2231.29 g/mol, XLogP of 42.17, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline is sourced from PubChem (CID 157173301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).