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

C66H59BBr3F7N12O5S4 — CID 158283719

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

4-bromo-2-fluoroaniline;6-bromo-4-fluoro-1,3-benzothiazol-2-amine;3-bromo-4-methylpyridine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 158283719) has the molecular formula C66H59BBr3F7N12O5S4 and a molecular weight of 1612.05 g/mol. Its IUPAC name is 4-bromo-2-fluoroaniline;6-bromo-4-fluoro-1,3-benzothiazol-2-amine;3-bromo-4-methylpyridine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-bromo-2-fluoroaniline;6-bromo-4-fluoro-1,3-benzothiazol-2-amine;3-bromo-4-methylpyridine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
• PubChem CID: 158283719
• Molecular Formula: C66H59BBr3F7N12O5S4
• Molecular Weight: 1612.05 g/mol
• Exact Mass: 1608.11
• IUPAC Name: 4-bromo-2-fluoroaniline;6-bromo-4-fluoro-1,3-benzothiazol-2-amine;3-bromo-4-methylpyridine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine
• SMILES: CC1(C)OB(c2cc(F)c3nc(N)sc3c2)OC1(C)C.Cc1ccncc1-c1cc(F)c2nc(N)sc2c1.Cc1ccncc1-c1cc(F)c2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccncc1Br.Nc1ccc(Br)cc1F.Nc1nc2c(F)cc(Br)cc2s1.O=C(O)[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C17H13F2N3OS.C13H16BFN2O2S.C13H10FN3S.C7H4BrFN2S.C6H5BrFN.C6H6BrN.C4H5FO2/c1-8-2-3-20-7-11(8)9-4-13(19)15-14(5-9)24-17(21-15)22-16(23)10-6-12(10)18;1-12(2)13(3,4)19-14(18-12)7-5-8(15)10-9(6-7)20-11(16)17-10;1-7-2-3-16-6-9(7)8-4-10(14)12-11(5-8)18-13(15)17-12;8-3-1-4(9)6-5(2-3)12-7(10)11-6;7-4-1-2-6(9)5(8)3-4;1-5-2-3-8-4-6(5)7;5-3-1-2(3)4(6)7/h2-5,7,10,12H,6H2,1H3,(H,21,22,23);5-6H,1-4H3,(H2,16,17);2-6H,1H3,(H2,15,17);1-2H,(H2,10,11);1-3H,9H2;2-4H,1H3;2-3H,1H2,(H,6,7)/t10-,12+;;;;;;2-,3+/m1.....1/s1
• InChIKey: GKMYYUITAPLHBF-WQSBCNLISA-N
• XLogP: 17.34
• TPSA: 279.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1612.05
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-bromo-2-fluoroaniline;6-bromo-4-fluoro-1,3-benzothiazol-2-amine;3-bromo-4-methylpyridine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine (CID 158283719) is 4-bromo-2-fluoroaniline;6-bromo-4-fluoro-1,3-benzothiazol-2-amine;3-bromo-4-methylpyridine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-bromo-2-fluoroaniline;6-bromo-4-fluoro-1,3-benzothiazol-2-amine;3-bromo-4-methylpyridine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine is CC1(C)OB(c2cc(F)c3nc(N)sc3c2)OC1(C)C.Cc1ccncc1-c1cc(F)c2nc(N)sc2c1.Cc1ccncc1-c1cc(F)c2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccncc1Br.Nc1ccc(Br)cc1F.Nc1nc2c(F)cc(Br)cc2s1.O=C(O)[C@@H]1C[C@@H]1F.

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

The InChIKey is GKMYYUITAPLHBF-WQSBCNLISA-N. The full InChI is InChI=1S/C17H13F2N3OS.C13H16BFN2O2S.C13H10FN3S.C7H4BrFN2S.C6H5BrFN.C6H6BrN.C4H5FO2/c1-8-2-3-20-7-11(8)9-4-13(19)15-14(5-9)24-17(21-15)22-16(23)10-6-12(10)18;1-12(2)13(3,4)19-14(18-12)7-5-8(15)10-9(6-7)20-11(16)17-10;1-7-2-3-16-6-9(7)8-4-10(14)12-11(5-8)18-13(15)17-12;8-3-1-4(9)6-5(2-3)12-7(10)11-6;7-4-1-2-6(9)5(8)3-4;1-5-2-3-8-4-6(5)7;5-3-1-2(3)4(6)7/h2-5,7,10,12H,6H2,1H3,(H,21,22,23);5-6H,1-4H3,(H2,16,17);2-6H,1H3,(H2,15,17);1-2H,(H2,10,11);1-3H,9H2;2-4H,1H3;2-3H,1H2,(H,6,7)/t10-,12+;;;;;;2-,3+/m1.....1/s1.

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

4-bromo-2-fluoroaniline;6-bromo-4-fluoro-1,3-benzothiazol-2-amine;3-bromo-4-methylpyridine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 1612.05 g/mol, XLogP of 17.34, 6 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-fluoroaniline;6-bromo-4-fluoro-1,3-benzothiazol-2-amine;3-bromo-4-methylpyridine;cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;4-fluoro-6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 158283719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).