6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C62H58BBr3F4N10O9S4 — CID 158880809

About 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 158880809) has the molecular formula C62H58BBr3F4N10O9S4 and a molecular weight of 1541.99 g/mol. Its IUPAC name is 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 158880809
• Molecular Formula: C62H58BBr3F4N10O9S4
• Molecular Weight: 1541.99 g/mol
• Exact Mass: 1538.09
• IUPAC Name: 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: CC1(C)OB(c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)OC1(C)C.COc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.COc1ccncc1Br.Nc1nc2ccc(Br)cc2s1.O=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1C[C@@H]1F.O=C(O)[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C17H20BFN2O3S.C17H14FN3O2S.C11H8BrFN2OS.C7H5BrN2S.C6H6BrNO.C4H5FO2/c1-16(2)17(3,4)24-18(23-16)9-5-6-12-13(7-9)25-15(20-12)21-14(22)10-8-11(10)19;1-23-14-4-5-19-8-11(14)9-2-3-13-15(6-9)24-17(20-13)21-16(22)10-7-12(10)18;12-5-1-2-8-9(3-5)17-11(14-8)15-10(16)6-4-7(6)13;8-4-1-2-5-6(3-4)11-7(9)10-5;1-9-6-2-3-8-4-5(6)7;5-3-1-2(3)4(6)7/h5-7,10-11H,8H2,1-4H3,(H,20,21,22);2-6,8,10,12H,7H2,1H3,(H,20,21,22);1-3,6-7H,4H2,(H,14,15,16);1-3H,(H2,9,10);2-4H,1H3;2-3H,1H2,(H,6,7)/t10-,11+;10-,12+;6-,7+;;;2-,3+/m111..1/s1
• InChIKey: JCZUVXBNFZBYGS-MVWTUBQRSA-N
• XLogP: 14.83
• TPSA: 264.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.99
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	5
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;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 158880809) is 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is CC1(C)OB(c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)OC1(C)C.COc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.COc1ccncc1Br.Nc1nc2ccc(Br)cc2s1.O=C(Nc1nc2ccc(Br)cc2s1)[C@@H]1C[C@@H]1F.O=C(O)[C@@H]1C[C@@H]1F.

What is the InChIKey of 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is JCZUVXBNFZBYGS-MVWTUBQRSA-N. The full InChI is InChI=1S/C17H20BFN2O3S.C17H14FN3O2S.C11H8BrFN2OS.C7H5BrN2S.C6H6BrNO.C4H5FO2/c1-16(2)17(3,4)24-18(23-16)9-5-6-12-13(7-9)25-15(20-12)21-14(22)10-8-11(10)19;1-23-14-4-5-19-8-11(14)9-2-3-13-15(6-9)24-17(20-13)21-16(22)10-7-12(10)18;12-5-1-2-8-9(3-5)17-11(14-8)15-10(16)6-4-7(6)13;8-4-1-2-5-6(3-4)11-7(9)10-5;1-9-6-2-3-8-4-5(6)7;5-3-1-2(3)4(6)7/h5-7,10-11H,8H2,1-4H3,(H,20,21,22);2-6,8,10,12H,7H2,1H3,(H,20,21,22);1-3,6-7H,4H2,(H,14,15,16);1-3H,(H2,9,10);2-4H,1H3;2-3H,1H2,(H,6,7)/t10-,11+;10-,12+;6-,7+;;;2-,3+/m111..1/s1.

What are the key properties of 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?

6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 1541.99 g/mol, XLogP of 14.83, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1,3-benzothiazol-2-amine;3-bromo-4-methoxypyridine;cis-(1S,2S)-N-(6-bromo-1,3-benzothiazol-2-yl)-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158880809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).