6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C72H84B3Br2ClN16O11S4 — CID 158552905

About 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158552905) has the molecular formula C72H84B3Br2ClN16O11S4 and a molecular weight of 1705.53 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;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: 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158552905
• Molecular Formula: C72H84B3Br2ClN16O11S4
• Molecular Weight: 1705.53 g/mol
• Exact Mass: 1702.37
• IUPAC Name: 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(=O)Nc1nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.CC(=O)Nc1nc2ccc(Br)cc2s1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1nc(N2CCOCC2)c2cccn2n1.Nc1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C19H18N6O2S.C15H19BN2O3S.C12H24B2O4.C10H11ClN4O.C9H7BrN2OS.C7H5BrN2S/c1-12(26)20-19-21-14-5-4-13(11-16(14)28-19)17-22-18(24-7-9-27-10-8-24)15-3-2-6-25(15)23-17;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-10-12-9(14-4-6-16-7-5-14)8-2-1-3-15(8)13-10;1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9;8-4-1-2-5-6(3-4)11-7(9)10-5/h2-6,11H,7-10H2,1H3,(H,20,21,26);6-8H,1-5H3,(H,17,18,19);1-8H3;1-3H,4-7H2;2-4H,1H3,(H,11,12,13);1-3H,(H2,9,10)
• InChIKey: HPYAYSUOPDSOLP-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 305.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 8
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.53
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;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 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158552905) is 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;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 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;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 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(=O)Nc1nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.CC(=O)Nc1nc2ccc(Br)cc2s1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1nc(N2CCOCC2)c2cccn2n1.Nc1nc2ccc(Br)cc2s1.

What is the InChIKey of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HPYAYSUOPDSOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S.C15H19BN2O3S.C12H24B2O4.C10H11ClN4O.C9H7BrN2OS.C7H5BrN2S/c1-12(26)20-19-21-14-5-4-13(11-16(14)28-19)17-22-18(24-7-9-27-10-8-24)15-3-2-6-25(15)23-17;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-10-12-9(14-4-6-16-7-5-14)8-2-1-3-15(8)13-10;1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9;8-4-1-2-5-6(3-4)11-7(9)10-5/h2-6,11H,7-10H2,1H3,(H,20,21,26);6-8H,1-5H3,(H,17,18,19);1-8H3;1-3H,4-7H2;2-4H,1H3,(H,11,12,13);1-3H,(H2,9,10).

What are the key properties of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;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 1705.53 g/mol, XLogP of 14.48, 8 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide;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 158552905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).