4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole

C39H31Br5F4N6O5S4 — CID 87551893

About 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole

4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 87551893) has the molecular formula C39H31Br5F4N6O5S4 and a molecular weight of 1267.49 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole
• PubChem CID: 87551893
• Molecular Formula: C39H31Br5F4N6O5S4
• Molecular Weight: 1267.49 g/mol
• Exact Mass: 1261.71
• IUPAC Name: 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole
• SMILES: COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c1.O=S(=O)(c1c(F)c(Br)cc(F)c1Br)N1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1
• InChI: InChI=1S/C20H17Br2F2N3O3S2.C19H14Br3F2N3O2S2/c1-30-13-4-2-3-12(9-13)16-11-31-20(25-16)26-5-7-27(8-6-26)32(28,29)19-17(22)15(23)10-14(21)18(19)24;20-12-3-1-2-11(8-12)15-10-30-19(25-15)26-4-6-27(7-5-26)31(28,29)18-16(22)14(23)9-13(21)17(18)24/h2-4,9-11H,5-8H2,1H3;1-3,8-10H,4-7H2
• InChIKey: ITHGXVXUGNWKDH-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 116.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.49
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?

The IUPAC name of 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole (CID 87551893) is 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole.

What is the SMILES notation for 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?

The canonical SMILES for 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c1.O=S(=O)(c1c(F)c(Br)cc(F)c1Br)N1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1.

What is the InChIKey of 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?

The InChIKey is ITHGXVXUGNWKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2F2N3O3S2.C19H14Br3F2N3O2S2/c1-30-13-4-2-3-12(9-13)16-11-31-20(25-16)26-5-7-27(8-6-26)32(28,29)19-17(22)15(23)10-14(21)18(19)24;20-12-3-1-2-11(8-12)15-10-30-19(25-15)26-4-6-27(7-5-26)31(28,29)18-16(22)14(23)9-13(21)17(18)24/h2-4,9-11H,5-8H2,1H3;1-3,8-10H,4-7H2.

What are the key properties of 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole?

4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 1267.49 g/mol, XLogP of 11.02, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 87551893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).