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

C82H78BBrF6N14O15S4 — CID 165080253

About 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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 165080253) has the molecular formula C82H78BBrF6N14O15S4 and a molecular weight of 1832.58 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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: 165080253
• Molecular Formula: C82H78BBrF6N14O15S4
• Molecular Weight: 1832.58 g/mol
• Exact Mass: 1830.38
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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(OC)c(-c2ccc3nc(N)sc3c2)c1.COC(=O)c1cnc(OC)c(Br)c1.COc1ncc(C(=O)NC(C)c2ccccc2OC(F)(F)F)cc1-c1ccc2nc(N)sc2c1.COc1ncc(C(=O)O)cc1-c1ccc2nc(N)sc2c1
• InChI: InChI=1S/C23H19F3N4O3S.C15H13N3O3S.C14H11N3O3S.C13H17BN2O2S.C9H10F3NO.C8H8BrNO3/c1-12(15-5-3-4-6-18(15)33-23(24,25)26)29-20(31)14-9-16(21(32-2)28-11-14)13-7-8-17-19(10-13)34-22(27)30-17;1-20-13-10(5-9(7-17-13)14(19)21-2)8-3-4-11-12(6-8)22-15(16)18-11;1-20-12-9(4-8(6-16-12)13(18)19)7-2-3-10-11(5-7)21-14(15)17-10;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;1-12-7-6(9)3-5(4-10-7)8(11)13-2/h3-12H,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: UZMXBVTVHIUJER-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 426.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.58
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

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-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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 165080253) is 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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(OC)c(-c2ccc3nc(N)sc3c2)c1.COC(=O)c1cnc(OC)c(Br)c1.COc1ncc(C(=O)NC(C)c2ccccc2OC(F)(F)F)cc1-c1ccc2nc(N)sc2c1.COc1ncc(C(=O)O)cc1-c1ccc2nc(N)sc2c1.

What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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 UZMXBVTVHIUJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S.C15H13N3O3S.C14H11N3O3S.C13H17BN2O2S.C9H10F3NO.C8H8BrNO3/c1-12(15-5-3-4-6-18(15)33-23(24,25)26)29-20(31)14-9-16(21(32-2)28-11-14)13-7-8-17-19(10-13)34-22(27)30-17;1-20-13-10(5-9(7-17-13)14(19)21-2)8-3-4-11-12(6-8)22-15(16)18-11;1-20-12-9(4-8(6-16-12)13(18)19)7-2-3-10-11(5-7)21-14(15)17-10;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;1-12-7-6(9)3-5(4-10-7)8(11)13-2/h3-12H,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-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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 1832.58 g/mol, XLogP of 17.14, 17 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxypyridine-3-carboxylate;methyl 5-bromo-6-methoxypyridine-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 165080253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).