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

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).