5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine

C82H78BBrF6N14O11S4 — CID 164999667

About 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine

5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 164999667) has the molecular formula C82H78BBrF6N14O11S4 and a molecular weight of 1768.58 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

• Compound Name: 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine
• PubChem CID: 164999667
• Molecular Formula: C82H78BBrF6N14O11S4
• Molecular Weight: 1768.58 g/mol
• Exact Mass: 1766.40
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine
• SMILES: CC(N)c1ccccc1OC(F)(F)F.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cnc(C)c(-c2ccc3nc(N)sc3c2)c1.COC(=O)c1cnc(C)c(Br)c1.Cc1ncc(C(=O)NC(C)c2ccccc2OC(F)(F)F)cc1-c1ccc2nc(N)sc2c1.Cc1ncc(C(=O)O)cc1-c1ccc2nc(N)sc2c1
• InChI: InChI=1S/C23H19F3N4O2S.C15H13N3O2S.C14H11N3O2S.C13H17BN2O2S.C9H10F3NO.C8H8BrNO2/c1-12-17(14-7-8-18-20(10-14)33-22(27)30-18)9-15(11-28-12)21(31)29-13(2)16-5-3-4-6-19(16)32-23(24,25)26;1-8-11(5-10(7-17-8)14(19)20-2)9-3-4-12-13(6-9)21-15(16)18-12;1-7-10(4-9(6-16-7)13(18)19)8-2-3-11-12(5-8)20-14(15)17-11;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12;1-5-7(9)3-6(4-10-5)8(11)12-2/h3-11,13H,1-2H3,(H2,27,30)(H,29,31);3-7H,1-2H3,(H2,16,18);2-6H,1H3,(H2,15,17)(H,18,19);5-7H,1-4H3,(H2,15,16);2-6H,13H2,1H3;3-4H,1-2H3
• InChIKey: IBHRGUKEYHKEOP-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 389.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.58
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine (CID 164999667) is 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine.

What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine is CC(N)c1ccccc1OC(F)(F)F.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cnc(C)c(-c2ccc3nc(N)sc3c2)c1.COC(=O)c1cnc(C)c(Br)c1.Cc1ncc(C(=O)NC(C)c2ccccc2OC(F)(F)F)cc1-c1ccc2nc(N)sc2c1.Cc1ncc(C(=O)O)cc1-c1ccc2nc(N)sc2c1.

What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

The InChIKey is IBHRGUKEYHKEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S.C15H13N3O2S.C14H11N3O2S.C13H17BN2O2S.C9H10F3NO.C8H8BrNO2/c1-12-17(14-7-8-18-20(10-14)33-22(27)30-18)9-15(11-28-12)21(31)29-13(2)16-5-3-4-6-19(16)32-23(24,25)26;1-8-11(5-10(7-17-8)14(19)20-2)9-3-4-12-13(6-9)21-15(16)18-12;1-7-10(4-9(6-16-7)13(18)19)8-2-3-11-12(5-8)20-14(15)17-11;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12;1-5-7(9)3-6(4-10-5)8(11)12-2/h3-11,13H,1-2H3,(H2,27,30)(H,29,31);3-7H,1-2H3,(H2,16,18);2-6H,1H3,(H2,15,17)(H,18,19);5-7H,1-4H3,(H2,15,16);2-6H,13H2,1H3;3-4H,1-2H3.

What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 1768.58 g/mol, XLogP of 18.34, 13 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methylpyridine-3-carboxylate;methyl 5-bromo-6-methylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 164999667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).