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

C78H70BBrF6N14O11S4 — CID 165045194

About 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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 165045194) has the molecular formula C78H70BBrF6N14O11S4 and a molecular weight of 1712.48 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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: 165045194
• Molecular Formula: C78H70BBrF6N14O11S4
• Molecular Weight: 1712.48 g/mol
• Exact Mass: 1710.34
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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.CC(NC(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1.COC(=O)c1cncc(Br)c1.Nc1nc2ccc(-c3cncc(C(=O)O)c3)cc2s1
• InChI: InChI=1S/C22H17F3N4O2S.C14H11N3O2S.C13H17BN2O2S.C13H9N3O2S.C9H10F3NO.C7H6BrNO2/c1-12(16-4-2-3-5-18(16)31-22(23,24)25)28-20(30)15-8-14(10-27-11-15)13-6-7-17-19(9-13)32-21(26)29-17;1-19-13(18)10-4-9(6-16-7-10)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;14-13-16-10-2-1-7(4-11(10)19-13)8-3-9(12(17)18)6-15-5-8;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12;1-11-7(10)5-2-6(8)4-9-3-5/h2-12H,1H3,(H2,26,29)(H,28,30);2-7H,1H3,(H2,15,17);5-7H,1-4H3,(H2,15,16);1-6H,(H2,14,16)(H,17,18);2-6H,13H2,1H3;2-4H,1H3
• InChIKey: OUCJINDZPCDWGR-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 389.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1712.48
LogP ≤ 5	17.11
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)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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 165045194) is 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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.CC(NC(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1.COC(=O)c1cncc(Br)c1.Nc1nc2ccc(-c3cncc(C(=O)O)c3)cc2s1.

What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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 OUCJINDZPCDWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S.C14H11N3O2S.C13H17BN2O2S.C13H9N3O2S.C9H10F3NO.C7H6BrNO2/c1-12(16-4-2-3-5-18(16)31-22(23,24)25)28-20(30)15-8-14(10-27-11-15)13-6-7-17-19(9-13)32-21(26)29-17;1-19-13(18)10-4-9(6-16-7-10)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;14-13-16-10-2-1-7(4-11(10)19-13)8-3-9(12(17)18)6-15-5-8;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12;1-11-7(10)5-2-6(8)4-9-3-5/h2-12H,1H3,(H2,26,29)(H,28,30);2-7H,1H3,(H2,15,17);5-7H,1-4H3,(H2,15,16);1-6H,(H2,14,16)(H,17,18);2-6H,13H2,1H3;2-4H,1H3.

What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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 1712.48 g/mol, XLogP of 17.11, 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)pyridine-3-carboxylic acid;5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide;methyl 5-(2-amino-1,3-benzothiazol-6-yl)pyridine-3-carboxylate;methyl 5-bromopyridine-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 165045194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).