2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline)

C79H53BBr3ClF23N19O4S5 — CID 159602994

About 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline)

2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline) (PubChem CID 159602994) has the molecular formula C79H53BBr3ClF23N19O4S5 and a molecular weight of 2215.69 g/mol. Its IUPAC name is 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline).

Molecular Properties

• Compound Name: 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline)
• PubChem CID: 159602994
• Molecular Formula: C79H53BBr3ClF23N19O4S5
• Molecular Weight: 2215.69 g/mol
• Exact Mass: 2211.01
• IUPAC Name: 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline)
• SMILES: Brc1nccs1.CC1(C)OB(c2ccc(N)cc2F)OC1(C)C.FC(F)(F)c1[nH]ncc1Br.FC(F)(F)c1nn(-c2nccs2)cc1Br.Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)c(F)c1.Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)c(F)c1.O=C(Cl)c1c(F)cccc1F.O=C(Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)c(F)c1)c1c(F)cccc1F
• InChI: InChI=1S/C20H10F6N4OS.2C13H8F4N4S.C12H17BFNO2.C7H3BrF3N3S.C7H3ClF2O.C4H2BrF3N2.C3H2BrNS/c21-13-2-1-3-14(22)16(13)18(31)28-10-4-5-11(15(23)8-10)12-9-30(19-27-6-7-32-19)29-17(12)20(24,25)26;2*14-10-5-7(18)1-2-8(10)9-6-21(12-19-3-4-22-12)20-11(9)13(15,16)17;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;8-4-3-14(6-12-1-2-15-6)13-5(4)7(9,10)11;8-7(11)6-4(9)2-1-3-5(6)10;5-2-1-9-10-3(2)4(6,7)8;4-3-5-1-2-6-3/h1-9H,(H,28,31);2*1-6H,18H2;5-7H,15H2,1-4H3;1-3H;1-3H;1H,(H,9,10);1-2H
• InChIKey: MLSKBTDGNKNHPF-UHFFFAOYSA-N
• XLogP: 24.41
• TPSA: 307.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2215.69
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline)?

The IUPAC name of 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline) (CID 159602994) is 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline).

What is the SMILES notation for 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline)?

The canonical SMILES for 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline) is Brc1nccs1.CC1(C)OB(c2ccc(N)cc2F)OC1(C)C.FC(F)(F)c1[nH]ncc1Br.FC(F)(F)c1nn(-c2nccs2)cc1Br.Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)c(F)c1.Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)c(F)c1.O=C(Cl)c1c(F)cccc1F.O=C(Nc1ccc(-c2cn(-c3nccs3)nc2C(F)(F)F)c(F)c1)c1c(F)cccc1F.

What is the InChIKey of 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline)?

The InChIKey is MLSKBTDGNKNHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N4OS.2C13H8F4N4S.C12H17BFNO2.C7H3BrF3N3S.C7H3ClF2O.C4H2BrF3N2.C3H2BrNS/c21-13-2-1-3-14(22)16(13)18(31)28-10-4-5-11(15(23)8-10)12-9-30(19-27-6-7-32-19)29-17(12)20(24,25)26;2*14-10-5-7(18)1-2-8(10)9-6-21(12-19-3-4-22-12)20-11(9)13(15,16)17;1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14;8-4-3-14(6-12-1-2-15-6)13-5(4)7(9,10)11;8-7(11)6-4(9)2-1-3-5(6)10;5-2-1-9-10-3(2)4(6,7)8;4-3-5-1-2-6-3/h1-9H,(H,28,31);2*1-6H,18H2;5-7H,15H2,1-4H3;1-3H;1-3H;1H,(H,9,10);1-2H.

What are the key properties of 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline)?

2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline) has a molecular weight of 2215.69 g/mol, XLogP of 24.41, 11 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,3-thiazole;4-bromo-5-(trifluoromethyl)-1H-pyrazole;2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole;2,6-difluorobenzoyl chloride;2,6-difluoro-N-[3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]benzamide;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;bis(3-fluoro-4-[1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]aniline) is sourced from PubChem (CID 159602994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).