5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C89H110BBr4F5N12O8S7 — CID 158805303

About 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158805303) has the molecular formula C89H110BBr4F5N12O8S7 and a molecular weight of 2125.82 g/mol. Its IUPAC name is 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158805303
• Molecular Formula: C89H110BBr4F5N12O8S7
• Molecular Weight: 2125.82 g/mol
• Exact Mass: 2120.34
• IUPAC Name: 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C.CCCCC(CC)COC(=O)CCSc1cc(F)cc(-c2cnn(C)c2)c1.CCCCC(CC)COC(=O)CCSc1cc(F)cc(Br)c1.CCc1ncc(Br)s1.CCc1ncc(Sc2cc(F)cc(-c3cnn(C)c3)c2)s1.Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1cc(Br)cc(Br)c1
• InChI: InChI=1S/C21H29FN2O2S.C17H24BrFO2S.C15H14FN3S2.C14H13FN4O2S2.C10H17BN2O2.C6H3Br2F.C5H6BrNS.CH4/c1-4-6-7-16(5-2)15-26-21(25)8-9-27-20-11-17(10-19(22)12-20)18-13-23-24(3)14-18;1-3-5-6-13(4-2)12-21-17(20)7-8-22-16-10-14(18)9-15(19)11-16;1-3-14-17-8-15(21-14)20-13-5-10(4-12(16)6-13)11-7-18-19(2)9-11;1-19-8-10(6-18-19)9-2-11(15)4-12(3-9)23(20,21)14-7-17-13(5-16)22-14;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-4-1-5(8)3-6(9)2-4;1-2-5-7-3-4(6)8-5;/h10-14,16H,4-9,15H2,1-3H3;9-11,13H,3-8,12H2,1-2H3;4-9H,3H2,1-2H3;2-4,6-8H,5,16H2,1H3;6-7H,1-5H3;1-3H;3H,2H2,1H3;1H4
• InChIKey: ITZPQZQUUNDBPO-UHFFFAOYSA-N
• XLogP: 24.84
• TPSA: 241.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.82
LogP ≤ 5	24.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158805303) is 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.CCCCC(CC)COC(=O)CCSc1cc(F)cc(-c2cnn(C)c2)c1.CCCCC(CC)COC(=O)CCSc1cc(F)cc(Br)c1.CCc1ncc(Br)s1.CCc1ncc(Sc2cc(F)cc(-c3cnn(C)c3)c2)s1.Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1cc(Br)cc(Br)c1.

What is the InChIKey of 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is ITZPQZQUUNDBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2S.C17H24BrFO2S.C15H14FN3S2.C14H13FN4O2S2.C10H17BN2O2.C6H3Br2F.C5H6BrNS.CH4/c1-4-6-7-16(5-2)15-26-21(25)8-9-27-20-11-17(10-19(22)12-20)18-13-23-24(3)14-18;1-3-5-6-13(4-2)12-21-17(20)7-8-22-16-10-14(18)9-15(19)11-16;1-3-14-17-8-15(21-14)20-13-5-10(4-12(16)6-13)11-7-18-19(2)9-11;1-19-8-10(6-18-19)9-2-11(15)4-12(3-9)23(20,21)14-7-17-13(5-16)22-14;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-4-1-5(8)3-6(9)2-4;1-2-5-7-3-4(6)8-5;/h10-14,16H,4-9,15H2,1-3H3;9-11,13H,3-8,12H2,1-2H3;4-9H,3H2,1-2H3;2-4,6-8H,5,16H2,1H3;6-7H,1-5H3;1-3H;3H,2H2,1H3;1H4.

What are the key properties of 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 2125.82 g/mol, XLogP of 24.84, 31 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-ethyl-1,3-thiazole;1,3-dibromo-5-fluorobenzene;2-ethyl-5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanyl-1,3-thiazole;2-ethylhexyl 3-(3-bromo-5-fluorophenyl)sulfanylpropanoate;2-ethylhexyl 3-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfanylpropanoate;[5-[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158805303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).