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

C99H101B3Br2F8N16O19S5 — CID 165013773

About 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 165013773) has the molecular formula C99H101B3Br2F8N16O19S5 and a molecular weight of 2323.55 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 165013773
• Molecular Formula: C99H101B3Br2F8N16O19S5
• Molecular Weight: 2323.55 g/mol
• Exact Mass: 2320.46
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cc(-c2ccc3nc(N)sc3c2)cnc1OC.COC(=O)c1cc(Br)cnc1OC.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)O.NCc1cc(OC(F)(F)F)ccc1F.Nc1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H16F4N4O3S.C15H13N3O3S.C14H11N3O3S.C13H17BN2O2S.C12H24B2O4.C8H8BrNO3.C8H7F4NO.C7H5BrN2S/c1-32-20-15(7-12(9-29-20)11-2-5-17-18(8-11)34-21(27)30-17)19(31)28-10-13-6-14(3-4-16(13)23)33-22(24,25)26;1-20-13-10(14(19)21-2)5-9(7-17-13)8-3-4-11-12(6-8)22-15(16)18-11;1-20-12-9(13(18)19)4-8(6-16-12)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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-7-6(8(11)13-2)3-5(9)4-10-7;9-7-2-1-6(3-5(7)4-13)14-8(10,11)12;8-4-1-2-5-6(3-4)11-7(9)10-5/h2-9H,10H2,1H3,(H2,27,30)(H,28,31);3-7H,1-2H3,(H2,16,18);2-6H,1H3,(H2,15,17)(H,18,19);5-7H,1-4H3,(H2,15,16);1-8H3;3-4H,1-2H3;1-3H,4,13H2;1-3H,(H2,9,10)
• InChIKey: KCDTZNKRBISFMQ-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 501.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2323.55
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

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)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 165013773) is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

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

The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cc(-c2ccc3nc(N)sc3c2)cnc1OC.COC(=O)c1cc(Br)cnc1OC.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)O.NCc1cc(OC(F)(F)F)ccc1F.Nc1nc2ccc(Br)cc2s1.

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

The InChIKey is KCDTZNKRBISFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O3S.C15H13N3O3S.C14H11N3O3S.C13H17BN2O2S.C12H24B2O4.C8H8BrNO3.C8H7F4NO.C7H5BrN2S/c1-32-20-15(7-12(9-29-20)11-2-5-17-18(8-11)34-21(27)30-17)19(31)28-10-13-6-14(3-4-16(13)23)33-22(24,25)26;1-20-13-10(14(19)21-2)5-9(7-17-13)8-3-4-11-12(6-8)22-15(16)18-11;1-20-12-9(13(18)19)4-8(6-16-12)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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12-7-6(8(11)13-2)3-5(9)4-10-7;9-7-2-1-6(3-5(7)4-13)14-8(10,11)12;8-4-1-2-5-6(3-4)11-7(9)10-5/h2-9H,10H2,1H3,(H2,27,30)(H,28,31);3-7H,1-2H3,(H2,16,18);2-6H,1H3,(H2,15,17)(H,18,19);5-7H,1-4H3,(H2,15,16);1-8H3;3-4H,1-2H3;1-3H,4,13H2;1-3H,(H2,9,10).

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

5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2323.55 g/mol, XLogP of 21.19, 18 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;6-bromo-1,3-benzothiazol-2-amine;[2-fluoro-5-(trifluoromethoxy)phenyl]methanamine;methyl 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylate;methyl 5-bromo-2-methoxypyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 165013773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).