6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C110H128B3Br5ClN15O17S4 — CID 165065093

About 6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;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;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 165065093) has the molecular formula C110H128B3Br5ClN15O17S4 and a molecular weight of 2528.00 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;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;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 165065093
• Molecular Formula: C110H128B3Br5ClN15O17S4
• Molecular Weight: 2528.00 g/mol
• Exact Mass: 2521.44
• IUPAC Name: 6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cnc2c(c1)CC=C2.C.CC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CC(=O)Nc1nc2ccc(Br)cc2s1.CC(=O)Nc1nc2ccc(Br)cc2s1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3ccn(C(=O)OC4CCCCC4)c3c2)OC1(C)C.Nc1nc2ccc(Br)cc2s1.O=C(Cl)OC1CCCCC1.O=C(OC1CCCCC1)n1ccc2ncc(Br)cc21
• InChI: InChI=1S/C23H22N4O3S.C20H27BN2O4.C14H15BrN2O2.C12H24B2O4.2C9H7BrN2OS.C8H6BrN.C7H5BrN2S.C7H11ClO2.CH4/c1-14(28)25-22-26-19-8-7-15(12-21(19)31-22)16-11-20-18(24-13-16)9-10-27(20)23(29)30-17-5-3-2-4-6-17;1-19(2)20(3,4)27-21(26-19)14-12-17-16(22-13-14)10-11-23(17)18(24)25-15-8-6-5-7-9-15;15-10-8-13-12(16-9-10)6-7-17(13)14(18)19-11-4-2-1-3-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9;9-7-4-6-2-1-3-8(6)10-5-7;8-4-1-2-5-6(3-4)11-7(9)10-5;8-7(9)10-6-4-2-1-3-5-6;/h7-13,17H,2-6H2,1H3,(H,25,26,28);10-13,15H,5-9H2,1-4H3;6-9,11H,1-5H2;1-8H3;2*2-4H,1H3,(H,11,12,13);1,3-5H,2H2;1-3H,(H2,9,10);6H,1-5H2;1H4
• InChIKey: RVFKINNPYFKCDQ-UHFFFAOYSA-N
• XLogP: 30.03
• TPSA: 391.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 10
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2528.00
LogP ≤ 5	30.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;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;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 165065093) is 6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;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;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;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;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cnc2c(c1)CC=C2.C.CC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CC(=O)Nc1nc2ccc(Br)cc2s1.CC(=O)Nc1nc2ccc(Br)cc2s1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3ccn(C(=O)OC4CCCCC4)c3c2)OC1(C)C.Nc1nc2ccc(Br)cc2s1.O=C(Cl)OC1CCCCC1.O=C(OC1CCCCC1)n1ccc2ncc(Br)cc21.

What is the InChIKey of 6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is RVFKINNPYFKCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S.C20H27BN2O4.C14H15BrN2O2.C12H24B2O4.2C9H7BrN2OS.C8H6BrN.C7H5BrN2S.C7H11ClO2.CH4/c1-14(28)25-22-26-19-8-7-15(12-21(19)31-22)16-11-20-18(24-13-16)9-10-27(20)23(29)30-17-5-3-2-4-6-17;1-19(2)20(3,4)27-21(26-19)14-12-17-16(22-13-14)10-11-23(17)18(24)25-15-8-6-5-7-9-15;15-10-8-13-12(16-9-10)6-7-17(13)14(18)19-11-4-2-1-3-5-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9;9-7-4-6-2-1-3-8(6)10-5-7;8-4-1-2-5-6(3-4)11-7(9)10-5;8-7(9)10-6-4-2-1-3-5-6;/h7-13,17H,2-6H2,1H3,(H,25,26,28);10-13,15H,5-9H2,1-4H3;6-9,11H,1-5H2;1-8H3;2*2-4H,1H3,(H,11,12,13);1,3-5H,2H2;1-3H,(H2,9,10);6H,1-5H2;1H4.

What are the key properties of 6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;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;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;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 2528.00 g/mol, XLogP of 30.03, 10 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1,3-benzothiazol-2-amine;bis(N-(6-bromo-1,3-benzothiazol-2-yl)acetamide);3-bromo-5H-cyclopenta[b]pyridine;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl 6-bromopyrrolo[3,2-b]pyridine-1-carboxylate;cyclohexyl carbonochloridate;cyclohexyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;methane;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 165065093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).