3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine

C69H59BBr2F12N10O6S2 — CID 164998294

About 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine

3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 164998294) has the molecular formula C69H59BBr2F12N10O6S2 and a molecular weight of 1587.02 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
• PubChem CID: 164998294
• Molecular Formula: C69H59BBr2F12N10O6S2
• Molecular Weight: 1587.02 g/mol
• Exact Mass: 1584.23
• IUPAC Name: 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
• SMILES: C=Cc1ncc(Br)cc1C(=O)OC.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.NCc1cc(C(F)(F)F)ccc1F.Nc1nc2ccc(-c3cnc4c(c3)C(=O)N(Cc3cc(C(F)(F)F)ccc3F)CC4)cc2s1.O=C1c2cc(Br)cnc2CCN1Cc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C23H16F4N4OS.C16H11BrF4N2O.C13H17BN2O2S.C9H8BrNO2.C8H7F4N/c24-17-3-2-15(23(25,26)27)7-14(17)11-31-6-5-18-16(21(31)32)8-13(10-29-18)12-1-4-19-20(9-12)33-22(28)30-19;17-11-6-12-14(22-7-11)3-4-23(15(12)24)8-9-5-10(16(19,20)21)1-2-13(9)18;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;1-3-8-7(9(12)13-2)4-6(10)5-11-8;9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-4,7-10H,5-6,11H2,(H2,28,30);1-2,5-7H,3-4,8H2;5-7H,1-4H3,(H2,15,16);3-5H,1H2,2H3;1-3H,4,13H2
• InChIKey: HWEKRKYBTBKGKY-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 227.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.02
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?

The IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine (CID 164998294) is 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine.

What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?

The canonical SMILES for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine is C=Cc1ncc(Br)cc1C(=O)OC.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.NCc1cc(C(F)(F)F)ccc1F.Nc1nc2ccc(-c3cnc4c(c3)C(=O)N(Cc3cc(C(F)(F)F)ccc3F)CC4)cc2s1.O=C1c2cc(Br)cnc2CCN1Cc1cc(C(F)(F)F)ccc1F.

What is the InChIKey of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?

The InChIKey is HWEKRKYBTBKGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4OS.C16H11BrF4N2O.C13H17BN2O2S.C9H8BrNO2.C8H7F4N/c24-17-3-2-15(23(25,26)27)7-14(17)11-31-6-5-18-16(21(31)32)8-13(10-29-18)12-1-4-19-20(9-12)33-22(28)30-19;17-11-6-12-14(22-7-11)3-4-23(15(12)24)8-9-5-10(16(19,20)21)1-2-13(9)18;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;1-3-8-7(9(12)13-2)4-6(10)5-11-8;9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-4,7-10H,5-6,11H2,(H2,28,30);1-2,5-7H,3-4,8H2;5-7H,1-4H3,(H2,15,16);3-5H,1H2,2H3;1-3H,4,13H2.

What are the key properties of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine?

3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 1587.02 g/mol, XLogP of 16.25, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-1,6-naphthyridin-5-one;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164998294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).