6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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

C89H96B3Br2Cl3N18O12S5 — CID 161277556

About 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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 161277556) has the molecular formula C89H96B3Br2Cl3N18O12S5 and a molecular weight of 2068.80 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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: 161277556
• Molecular Formula: C89H96B3Br2Cl3N18O12S5
• Molecular Weight: 2068.80 g/mol
• Exact Mass: 2064.38
• IUPAC Name: 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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(-c3ccnc(Cl)n3)cc2s1.CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4cccnc4)n3)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.Clc1ccnc(Cl)n1.Nc1nc2ccc(Br)cc2s1.OCCCc1cccnc1
• InChI: InChI=1S/C21H19N5O2S.C15H19BN2O3S.C13H9ClN4OS.C12H24B2O4.C9H7BrN2OS.C8H11NO.C7H5BrN2S.C4H2Cl2N2/c1-14(27)24-21-26-18-7-6-16(12-19(18)29-21)17-8-10-23-20(25-17)28-11-3-5-15-4-2-9-22-13-15;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;1-7(19)16-13-18-10-3-2-8(6-11(10)20-13)9-4-5-15-12(14)17-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9;10-6-2-4-8-3-1-5-9-7-8;8-4-1-2-5-6(3-4)11-7(9)10-5;5-3-1-2-7-4(6)8-3/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,24,26,27);6-8H,1-5H3,(H,17,18,19);2-6H,1H3,(H,16,18,19);1-8H3;2-4H,1H3,(H,11,12,13);1,3,5,7,10H,2,4,6H2;1-3H,(H2,9,10);1-2H
• InChIKey: VEQHXWFCUNSUCV-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 394.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2068.80
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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 161277556) is 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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(-c3ccnc(Cl)n3)cc2s1.CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4cccnc4)n3)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.Clc1ccnc(Cl)n1.Nc1nc2ccc(Br)cc2s1.OCCCc1cccnc1.

What is the InChIKey of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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 VEQHXWFCUNSUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S.C15H19BN2O3S.C13H9ClN4OS.C12H24B2O4.C9H7BrN2OS.C8H11NO.C7H5BrN2S.C4H2Cl2N2/c1-14(27)24-21-26-18-7-6-16(12-19(18)29-21)17-8-10-23-20(25-17)28-11-3-5-15-4-2-9-22-13-15;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;1-7(19)16-13-18-10-3-2-8(6-11(10)20-13)9-4-5-15-12(14)17-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9;10-6-2-4-8-3-1-5-9-7-8;8-4-1-2-5-6(3-4)11-7(9)10-5;5-3-1-2-7-4(6)8-3/h2,4,6-10,12-13H,3,5,11H2,1H3,(H,24,26,27);6-8H,1-5H3,(H,17,18,19);2-6H,1H3,(H,16,18,19);1-8H3;2-4H,1H3,(H,11,12,13);1,3,5,7,10H,2,4,6H2;1-3H,(H2,9,10);1-2H.

What are the key properties of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)acetamide;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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 2068.80 g/mol, XLogP of 20.73, 16 rotatable bonds, 6 hydrogen bond donors, and 31 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;N-[6-(2-chloropyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;2,4-dichloropyrimidine;3-pyridin-3-ylpropan-1-ol;N-[6-[2-(3-pyridin-3-ylpropoxy)pyrimidin-4-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 161277556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).