6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne

C207H128B3Br4ClN17O17S7-3 — CID 165099294

About 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne

6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne (PubChem CID 165099294) has the molecular formula C207H128B3Br4ClN17O17S7-3 and a molecular weight of 3737.38 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne.

Molecular Properties

• Compound Name: 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
• PubChem CID: 165099294
• Molecular Formula: C207H128B3Br4ClN17O17S7-3
• Molecular Weight: 3737.38 g/mol
• Exact Mass: 3730.44
• IUPAC Name: 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[CH2-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3snc(C(=O)NC4CCCCC4)c3c2)OC1(C)C.CCOC(=O)Cl.CCOC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1.CCOC(=O)Nc1nc2ccc(Br)cc2s1.CCOC(=O)Nc1nc2ccc(Br)cc2s1.Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)c1nsc2ncc(Br)cc12.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC
• InChI: InChI=1S/C29H4.2C29H3.C23H23N5O3S2.C23H3.C19H26BN3O3S.C13H14BrN3OS.C12H24B2O4.2C10H9BrN2O2S.C7H5BrN2S.C3H5ClO2/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-31-23(30)27-22-26-17-9-8-13(11-18(17)32-22)14-10-16-19(28-33-21(16)24-12-14)20(29)25-15-6-4-3-5-7-15;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-18(2)19(3,4)26-20(25-18)12-10-14-15(23-27-17(14)21-11-12)16(24)22-13-8-6-5-7-9-13;14-8-6-10-11(17-19-13(10)15-7-8)12(18)16-9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-2-15-10(14)13-9-12-7-4-3-6(11)5-8(7)16-9;8-4-1-2-5-6(3-4)11-7(9)10-5;1-2-6-3(4)5/h1H,2H3;2*1H3;8-12,15H,2-7H2,1H3,(H,25,29)(H,26,27,30);1H,2H2;10-11,13H,5-9H2,1-4H3,(H,22,24);6-7,9H,1-5H2,(H,16,18);1-8H3;2*3-5H,2H2,1H3,(H,12,13,14);1-3H,(H2,9,10);2H2,1H3/q;2*-1;;-1
• InChIKey: YAZHTFDQHNVTBO-UHFFFAOYSA-N
• XLogP: 28.15
• TPSA: 438.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3737.38
LogP ≤ 5	28.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?

The IUPAC name of 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne (CID 165099294) is 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne.

What is the SMILES notation for 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?

The canonical SMILES for 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[CH2-].CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3snc(C(=O)NC4CCCCC4)c3c2)OC1(C)C.CCOC(=O)Cl.CCOC(=O)Nc1nc2ccc(-c3cnc4snc(C(=O)NC5CCCCC5)c4c3)cc2s1.CCOC(=O)Nc1nc2ccc(Br)cc2s1.CCOC(=O)Nc1nc2ccc(Br)cc2s1.Nc1nc2ccc(Br)cc2s1.O=C(NC1CCCCC1)c1nsc2ncc(Br)cc12.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.[C-]#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.

What is the InChIKey of 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?

The InChIKey is YAZHTFDQHNVTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H4.2C29H3.C23H23N5O3S2.C23H3.C19H26BN3O3S.C13H14BrN3OS.C12H24B2O4.2C10H9BrN2O2S.C7H5BrN2S.C3H5ClO2/c3*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-31-23(30)27-22-26-17-9-8-13(11-18(17)32-22)14-10-16-19(28-33-21(16)24-12-14)20(29)25-15-6-4-3-5-7-15;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-18(2)19(3,4)26-20(25-18)12-10-14-15(23-27-17(14)21-11-12)16(24)22-13-8-6-5-7-9-13;14-8-6-10-11(17-19-13(10)15-7-8)12(18)16-9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-2-15-10(14)13-9-12-7-4-3-6(11)5-8(7)16-9;8-4-1-2-5-6(3-4)11-7(9)10-5;1-2-6-3(4)5/h1H,2H3;2*1H3;8-12,15H,2-7H2,1H3,(H,25,29)(H,26,27,30);1H,2H2;10-11,13H,5-9H2,1-4H3,(H,22,24);6-7,9H,1-5H2,(H,16,18);1-8H3;2*3-5H,2H2,1H3,(H,12,13,14);1-3H,(H2,9,10);2H2,1H3/q;2*-1;;-1;;;;;;;.

What are the key properties of 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne?

6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne has a molecular weight of 3737.38 g/mol, XLogP of 28.15, 16 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1,3-benzothiazol-2-amine;5-bromo-N-cyclohexyl-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide;bis(ethyl N-(6-bromo-1,3-benzothiazol-2-yl)carbamate);ethyl carbonochloridate;ethyl N-[6-[3-(cyclohexylcarbamoyl)-[1,2]thiazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazol-2-yl]carbamate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;bis(nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;tricosa-1,3,5,7,9,11,13,15,17,19,21-undecayne is sourced from PubChem (CID 165099294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).