6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride

C64H70BBrClF3N12O6S10 — CID 157071019

About 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride

6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride (PubChem CID 157071019) has the molecular formula C64H70BBrClF3N12O6S10 and a molecular weight of 1607.17 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride.

Molecular Properties

• Compound Name: 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride
• PubChem CID: 157071019
• Molecular Formula: C64H70BBrClF3N12O6S10
• Molecular Weight: 1607.17 g/mol
• Exact Mass: 1604.17
• IUPAC Name: 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride
• SMILES: Cc1ccncc1-c1ccc2nc(N)sc2c1.Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccncc1B(O)O.Cl.Nc1nc2ccc(Br)cc2s1.O=C(O)[C@@H]1C[C@@H]1F.S.S.S.S.S.S
• InChI: InChI=1S/2C17H14FN3OS.C13H11N3S.C7H5BrN2S.C6H8BNO2.C4H5FO2.ClH.6H2S/c2*1-9-4-5-19-8-12(9)10-2-3-14-15(6-10)23-17(20-14)21-16(22)11-7-13(11)18;1-8-4-5-15-7-10(8)9-2-3-11-12(6-9)17-13(14)16-11;8-4-1-2-5-6(3-4)11-7(9)10-5;1-5-2-3-8-4-6(5)7(9)10;5-3-1-2(3)4(6)7;;;;;;;/h2*2-6,8,11,13H,7H2,1H3,(H,20,21,22);2-7H,1H3,(H2,14,16);1-3H,(H2,9,10);2-4,9-10H,1H3;2-3H,1H2,(H,6,7);1H;6*1H2/t2*11-,13+;;;;2-,3+;;;;;;;/m11...1......./s1
• InChIKey: KKIFQJMISWTIOQ-HQHNIRHASA-N
• XLogP: 14.41
• TPSA: 291.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1607.17
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride?

The IUPAC name of 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride (CID 157071019) is 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride.

What is the SMILES notation for 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride?

The canonical SMILES for 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride is Cc1ccncc1-c1ccc2nc(N)sc2c1.Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccncc1B(O)O.Cl.Nc1nc2ccc(Br)cc2s1.O=C(O)[C@@H]1C[C@@H]1F.S.S.S.S.S.S.

What is the InChIKey of 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride?

The InChIKey is KKIFQJMISWTIOQ-HQHNIRHASA-N. The full InChI is InChI=1S/2C17H14FN3OS.C13H11N3S.C7H5BrN2S.C6H8BNO2.C4H5FO2.ClH.6H2S/c2*1-9-4-5-19-8-12(9)10-2-3-14-15(6-10)23-17(20-14)21-16(22)11-7-13(11)18;1-8-4-5-15-7-10(8)9-2-3-11-12(6-9)17-13(14)16-11;8-4-1-2-5-6(3-4)11-7(9)10-5;1-5-2-3-8-4-6(5)7(9)10;5-3-1-2(3)4(6)7;;;;;;;/h2*2-6,8,11,13H,7H2,1H3,(H,20,21,22);2-7H,1H3,(H2,14,16);1-3H,(H2,9,10);2-4,9-10H,1H3;2-3H,1H2,(H,6,7);1H;6*1H2/t2*11-,13+;;;;2-,3+;;;;;;;/m11...1......./s1.

What are the key properties of 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride?

6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride has a molecular weight of 1607.17 g/mol, XLogP of 14.41, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1,3-benzothiazol-2-amine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;bis(cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide);6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;(4-methyl-3-pyridinyl)boronic acid;sulfane;hydrochloride is sourced from PubChem (CID 157071019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).