6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid

C45H43BBr2N8O6S3 — CID 158637858

About 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid

6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid (PubChem CID 158637858) has the molecular formula C45H43BBr2N8O6S3 and a molecular weight of 1058.71 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid
• PubChem CID: 158637858
• Molecular Formula: C45H43BBr2N8O6S3
• Molecular Weight: 1058.71 g/mol
• Exact Mass: 1056.09
• IUPAC Name: 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid
• SMILES: Cc1ccncc1-c1ccc2nc(NC(=O)C3CC3)sc2c1.Cc1ccncc1B(O)O.Nc1nc2ccc(Br)cc2s1.O=C(Nc1nc2ccc(Br)cc2s1)C1CC1.O=C(O)C1CC1
• InChI: InChI=1S/C17H15N3OS.C11H9BrN2OS.C7H5BrN2S.C6H8BNO2.C4H6O2/c1-10-6-7-18-9-13(10)12-4-5-14-15(8-12)22-17(19-14)20-16(21)11-2-3-11;12-7-3-4-8-9(5-7)16-11(13-8)14-10(15)6-1-2-6;8-4-1-2-5-6(3-4)11-7(9)10-5;1-5-2-3-8-4-6(5)7(9)10;5-4(6)3-1-2-3/h4-9,11H,2-3H2,1H3,(H,19,20,21);3-6H,1-2H2,(H,13,14,15);1-3H,(H2,9,10);2-4,9-10H,1H3;3H,1-2H2,(H,5,6)
• InChIKey: HZZOFDQARNNIJW-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 226.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1058.71
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid?

The IUPAC name of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid (CID 158637858) is 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid.

What is the SMILES notation for 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid?

The canonical SMILES for 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid is Cc1ccncc1-c1ccc2nc(NC(=O)C3CC3)sc2c1.Cc1ccncc1B(O)O.Nc1nc2ccc(Br)cc2s1.O=C(Nc1nc2ccc(Br)cc2s1)C1CC1.O=C(O)C1CC1.

What is the InChIKey of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid?

The InChIKey is HZZOFDQARNNIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS.C11H9BrN2OS.C7H5BrN2S.C6H8BNO2.C4H6O2/c1-10-6-7-18-9-13(10)12-4-5-14-15(8-12)22-17(19-14)20-16(21)11-2-3-11;12-7-3-4-8-9(5-7)16-11(13-8)14-10(15)6-1-2-6;8-4-1-2-5-6(3-4)11-7(9)10-5;1-5-2-3-8-4-6(5)7(9)10;5-4(6)3-1-2-3/h4-9,11H,2-3H2,1H3,(H,19,20,21);3-6H,1-2H2,(H,13,14,15);1-3H,(H2,9,10);2-4,9-10H,1H3;3H,1-2H2,(H,5,6).

What are the key properties of 6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid?

6-bromo-1,3-benzothiazol-2-amine;N-(6-bromo-1,3-benzothiazol-2-yl)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid has a molecular weight of 1058.71 g/mol, XLogP of 9.61, 7 rotatable bonds, 6 hydrogen bond donors, and 14 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)cyclopropanecarboxamide;cyclopropanecarboxylic acid;N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide;(4-methyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 158637858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).