3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C107H83B2Br3F6N20O5S6 — CID 158381083

About 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 158381083) has the molecular formula C107H83B2Br3F6N20O5S6 and a molecular weight of 2296.70 g/mol. Its IUPAC name is 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 158381083
• Molecular Formula: C107H83B2Br3F6N20O5S6
• Molecular Weight: 2296.70 g/mol
• Exact Mass: 2292.28
• IUPAC Name: 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CCNC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(C#N)c3)c2F)cn1.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2scnc2c(-c2cccc(C#N)c2)c1F.N#Cc1cccc(-c2c(F)c(CBr)cc3scnc23)c1.N#Cc1cccc(-c2c(F)c(Cc3ccc(N)nc3)cc3scnc23)c1.N#Cc1cccc(B(O)O)c1
• InChI: InChI=1S/C23H18FN5OS.C20H13FN4S.C15H8BrFN2S.C15H9FN2S.C11H17BN2O2.2C8H6BrFN2S.C7H6BNO2/c1-2-26-23(30)29-19-7-6-15(12-27-19)9-17-10-18-22(28-13-31-18)20(21(17)24)16-5-3-4-14(8-16)11-25;21-19-15(7-13-4-5-17(23)24-10-13)8-16-20(25-11-26-16)18(19)14-3-1-2-12(6-14)9-22;16-6-11-5-12-15(19-8-20-12)13(14(11)17)10-3-1-2-9(4-10)7-18;1-9-5-12-15(18-8-19-12)13(14(9)16)11-4-2-3-10(6-11)7-17;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;2*1-3-2-4-7(5(9)6(3)10)12-8(11)13-4;9-5-6-2-1-3-7(4-6)8(10)11/h3-8,10,12-13H,2,9H2,1H3,(H2,26,27,29,30);1-6,8,10-11H,7H2,(H2,23,24);1-5,8H,6H2;2-6,8H,1H3;5-7H,1-4H3,(H2,13,14);2*2H,1H3,(H2,11,12);1-4,10-11H
• InChIKey: GVUJDTJMXXHBDU-UHFFFAOYSA-N
• XLogP: 25.17
• TPSA: 439.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.70
LogP ≤ 5	25.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 158381083) is 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CCNC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(C#N)c3)c2F)cn1.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2sc(N)nc2c(Br)c1F.Cc1cc2scnc2c(-c2cccc(C#N)c2)c1F.N#Cc1cccc(-c2c(F)c(CBr)cc3scnc23)c1.N#Cc1cccc(-c2c(F)c(Cc3ccc(N)nc3)cc3scnc23)c1.N#Cc1cccc(B(O)O)c1.

What is the InChIKey of 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is GVUJDTJMXXHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5OS.C20H13FN4S.C15H8BrFN2S.C15H9FN2S.C11H17BN2O2.2C8H6BrFN2S.C7H6BNO2/c1-2-26-23(30)29-19-7-6-15(12-27-19)9-17-10-18-22(28-13-31-18)20(21(17)24)16-5-3-4-14(8-16)11-25;21-19-15(7-13-4-5-17(23)24-10-13)8-16-20(25-11-26-16)18(19)14-3-1-2-12(6-14)9-22;16-6-11-5-12-15(19-8-20-12)13(14(11)17)10-3-1-2-9(4-10)7-18;1-9-5-12-15(18-8-19-12)13(14(9)16)11-4-2-3-10(6-11)7-17;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;2*1-3-2-4-7(5(9)6(3)10)12-8(11)13-4;9-5-6-2-1-3-7(4-6)8(10)11/h3-8,10,12-13H,2,9H2,1H3,(H2,26,27,29,30);1-6,8,10-11H,7H2,(H2,23,24);1-5,8H,6H2;2-6,8H,1H3;5-7H,1-4H3,(H2,13,14);2*2H,1H3,(H2,11,12);1-4,10-11H.

What are the key properties of 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 2296.70 g/mol, XLogP of 25.17, 13 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(6-amino-3-pyridinyl)methyl]-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;bis(4-bromo-5-fluoro-6-methyl-1,3-benzothiazol-2-amine);3-[6-(bromomethyl)-5-fluoro-1,3-benzothiazol-4-yl]benzonitrile;(3-cyanophenyl)boronic acid;1-[5-[[4-(3-cyanophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]-3-ethylurea;3-(5-fluoro-6-methyl-1,3-benzothiazol-4-yl)benzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 158381083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).