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

C86H86BBrF6N14O15S4 — CID 165015891

About 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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 165015891) has the molecular formula C86H86BBrF6N14O15S4 and a molecular weight of 1888.69 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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: 165015891
• Molecular Formula: C86H86BBrF6N14O15S4
• Molecular Weight: 1888.69 g/mol
• Exact Mass: 1886.45
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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)c1cc(-c2ccc3nc(N)sc3c2)c(C)nc1OC.COC(=O)c1cc(Br)c(C)nc1OC.COc1nc(C)c(-c2ccc3nc(N)sc3c2)cc1C(=O)NC(C)c1ccccc1OC(F)(F)F.COc1nc(C)c(-c2ccc3nc(N)sc3c2)cc1C(=O)O
• InChI: InChI=1S/C24H21F3N4O3S.C16H15N3O3S.C15H13N3O3S.C13H17BN2O2S.C9H10BrNO3.C9H10F3NO/c1-12(15-6-4-5-7-19(15)34-24(25,26)27)29-21(32)17-11-16(13(2)30-22(17)33-3)14-8-9-18-20(10-14)35-23(28)31-18;1-8-10(7-11(15(20)22-3)14(18-8)21-2)9-4-5-12-13(6-9)23-16(17)19-12;1-7-9(6-10(14(19)20)13(17-7)21-2)8-3-4-11-12(5-8)22-15(16)18-11;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;1-5-7(10)4-6(9(12)14-3)8(11-5)13-2;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12/h4-12H,1-3H3,(H2,28,31)(H,29,32);4-7H,1-3H3,(H2,17,19);3-6H,1-2H3,(H2,16,18)(H,19,20);5-7H,1-4H3,(H2,15,16);4H,1-3H3;2-6H,13H2,1H3
• InChIKey: KKFLKSAXLOVOPX-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 426.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.69
LogP ≤ 5	18.38
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)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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 165015891) is 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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)c1cc(-c2ccc3nc(N)sc3c2)c(C)nc1OC.COC(=O)c1cc(Br)c(C)nc1OC.COc1nc(C)c(-c2ccc3nc(N)sc3c2)cc1C(=O)NC(C)c1ccccc1OC(F)(F)F.COc1nc(C)c(-c2ccc3nc(N)sc3c2)cc1C(=O)O.

What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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 KKFLKSAXLOVOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3S.C16H15N3O3S.C15H13N3O3S.C13H17BN2O2S.C9H10BrNO3.C9H10F3NO/c1-12(15-6-4-5-7-19(15)34-24(25,26)27)29-21(32)17-11-16(13(2)30-22(17)33-3)14-8-9-18-20(10-14)35-23(28)31-18;1-8-10(7-11(15(20)22-3)14(18-8)21-2)9-4-5-12-13(6-9)23-16(17)19-12;1-7-9(6-10(14(19)20)13(17-7)21-2)8-3-4-11-12(5-8)22-15(16)18-11;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;1-5-7(10)4-6(9(12)14-3)8(11-5)13-2;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12/h4-12H,1-3H3,(H2,28,31)(H,29,32);4-7H,1-3H3,(H2,17,19);3-6H,1-2H3,(H2,16,18)(H,19,20);5-7H,1-4H3,(H2,15,16);4H,1-3H3;2-6H,13H2,1H3.

What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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 1888.69 g/mol, XLogP of 18.38, 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)-2-methoxy-6-methylpyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methyl-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-6-methylpyridine-3-carboxylate;methyl 5-bromo-2-methoxy-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 165015891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).