7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane
C117H170N10O4S2 — CID 158916330
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cccc2nc(N)sc12.CC(C)(C)c1cccc2ncc(CO)cc12.CC(C)(C)c1cccc2ncc(CO)cc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2ncncc12.CC(C)(C)c1cccc2ncsc12.COc1cnc2cccc(C(C)(C)C)c2c1.Cc1nc2cccc(C(C)(C)C)c2o1
InChIInChI=1S/3C14H17NO.C13H15N.C12H14N2.C12H15NO.C11H14N2S.C11H13NS.8C2H6/c1-14(2,3)12-6-5-7-13-11(12)8-10(16-4)9-15-13;2*1-14(2,3)12-5-4-6-13-11(12)7-10(9-16)8-15-13;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-12(2,3)10-5-4-6-11-9(10)7-13-8-14-11;1-8-13-10-7-5-6-9(11(10)14-8)12(2,3)4;1-11(2,3)7-5-4-6-8-9(7)14-10(12)13-8;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;8*1-2/h5-9H,1-4H3;2*4-8,16H,9H2,1-3H3;4-9H,1-3H3;4-8H,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3;8*1-2H3
InChIKeyJHGTTWFNQHZAOT-UHFFFAOYSA-N
MW1844.85 g/mol
LogP34.46
Rot. Bonds3
About 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane
7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane (PubChem CID 158916330) has the molecular formula C117H170N10O4S2 and a molecular weight of 1844.85 g/mol. Its IUPAC name is 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane.
Molecular Properties
| Compound Name | 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane |
|---|---|
| PubChem CID | 158916330 |
| Molecular Formula | C117H170N10O4S2 |
| Molecular Weight | 1844.85 g/mol |
| Exact Mass | 1843.28 |
| IUPAC Name | 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane |
| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cccc2nc(N)sc12.CC(C)(C)c1cccc2ncc(CO)cc12.CC(C)(C)c1cccc2ncc(CO)cc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2ncncc12.CC(C)(C)c1cccc2ncsc12.COc1cnc2cccc(C(C)(C)C)c2c1.Cc1nc2cccc(C(C)(C)C)c2o1 |
| InChI | InChI=1S/3C14H17NO.C13H15N.C12H14N2.C12H15NO.C11H14N2S.C11H13NS.8C2H6/c1-14(2,3)12-6-5-7-13-11(12)8-10(16-4)9-15-13;2*1-14(2,3)12-5-4-6-13-11(12)7-10(9-16)8-15-13;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-12(2,3)10-5-4-6-11-9(10)7-13-8-14-11;1-8-13-10-7-5-6-9(11(10)14-8)12(2,3)4;1-11(2,3)7-5-4-6-8-9(7)14-10(12)13-8;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;8*1-2/h5-9H,1-4H3;2*4-8,16H,9H2,1-3H3;4-9H,1-3H3;4-8H,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3;8*1-2H3 |
| InChIKey | JHGTTWFNQHZAOT-UHFFFAOYSA-N |
| XLogP | 34.46 |
| TPSA | 204.86 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 133 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1844.85 |
| LogP ≤ 5 | 34.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane?
The IUPAC name of 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane (CID 158916330) is 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane.
What is the SMILES notation for 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane?
The canonical SMILES for 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cccc2nc(N)sc12.CC(C)(C)c1cccc2ncc(CO)cc12.CC(C)(C)c1cccc2ncc(CO)cc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2ncncc12.CC(C)(C)c1cccc2ncsc12.COc1cnc2cccc(C(C)(C)C)c2c1.Cc1nc2cccc(C(C)(C)C)c2o1.
What is the InChIKey of 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane?
The InChIKey is JHGTTWFNQHZAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H17NO.C13H15N.C12H14N2.C12H15NO.C11H14N2S.C11H13NS.8C2H6/c1-14(2,3)12-6-5-7-13-11(12)8-10(16-4)9-15-13;2*1-14(2,3)12-5-4-6-13-11(12)7-10(9-16)8-15-13;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-12(2,3)10-5-4-6-11-9(10)7-13-8-14-11;1-8-13-10-7-5-6-9(11(10)14-8)12(2,3)4;1-11(2,3)7-5-4-6-8-9(7)14-10(12)13-8;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;8*1-2/h5-9H,1-4H3;2*4-8,16H,9H2,1-3H3;4-9H,1-3H3;4-8H,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3;8*1-2H3.
What are the key properties of 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane?
7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane has a molecular weight of 1844.85 g/mol, XLogP of 34.46, 3 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane is sourced from PubChem (CID 158916330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158916330 — identifiers, structure, computed properties (public domain)
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