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

C20H15Br3F2N2O2S2 — CID 87466682

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

4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (PubChem CID 87466682) has the molecular formula C20H15Br3F2N2O2S2 and a molecular weight of 657.19 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
• PubChem CID: 87466682
• Molecular Formula: C20H15Br3F2N2O2S2
• Molecular Weight: 657.19 g/mol
• Exact Mass: 653.81
• IUPAC Name: 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
• SMILES: O=S(=O)(c1c(F)c(Br)cc(F)c1Br)C1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1
• InChI: InChI=1S/C20H15Br3F2N2O2S2/c21-12-3-1-2-11(8-12)16-10-30-20(26-16)27-6-4-13(5-7-27)31(28,29)19-17(23)15(24)9-14(22)18(19)25/h1-3,8-10,13H,4-7H2
• InChIKey: KYQOHTNZTHTJKY-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 50.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.19
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)sulfonylpiperidin-1-yl]-1,3-thiazole?

The IUPAC name of 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole (CID 87466682) is 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole.

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

The canonical SMILES for 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is O=S(=O)(c1c(F)c(Br)cc(F)c1Br)C1CCN(c2nc(-c3cccc(Br)c3)cs2)CC1.

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

The InChIKey is KYQOHTNZTHTJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br3F2N2O2S2/c21-12-3-1-2-11(8-12)16-10-30-20(26-16)27-6-4-13(5-7-27)31(28,29)19-17(23)15(24)9-14(22)18(19)25/h1-3,8-10,13H,4-7H2.

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

4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole has a molecular weight of 657.19 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87466682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).