2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole

C43H40Br4F4N6O4S4 — CID 87552384

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole
SMILESCCc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1.Cc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1
InChIInChI=1S/C22H21Br2F2N3O2S2.C21H19Br2F2N3O2S2/c1-2-14-3-5-15(6-4-14)11-16-13-32-22(27-16)28-7-9-29(10-8-28)33(30,31)21-19(24)18(25)12-17(23)20(21)26;1-13-2-4-14(5-3-13)10-15-12-31-21(26-15)27-6-8-28(9-7-27)32(29,30)20-18(23)17(24)11-16(22)19(20)25/h3-6,12-13H,2,7-11H2,1H3;2-5,11-12H,6-10H2,1H3
InChIKeyTYQNRPKQXFJFTJ-UHFFFAOYSA-N
MW1228.71 g/mol
LogP10.97
Rot. Bonds11

About 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole (PubChem CID 87552384) has the molecular formula C43H40Br4F4N6O4S4 and a molecular weight of 1228.71 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole
PubChem CID87552384
Molecular FormulaC43H40Br4F4N6O4S4
Molecular Weight1228.71 g/mol
Exact Mass1223.87
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole
SMILESCCc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1.Cc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1
InChIInChI=1S/C22H21Br2F2N3O2S2.C21H19Br2F2N3O2S2/c1-2-14-3-5-15(6-4-14)11-16-13-32-22(27-16)28-7-9-29(10-8-28)33(30,31)21-19(24)18(25)12-17(23)20(21)26;1-13-2-4-14(5-3-13)10-15-12-31-21(26-15)27-6-8-28(9-7-27)32(29,30)20-18(23)17(24)11-16(22)19(20)25/h3-6,12-13H,2,7-11H2,1H3;2-5,11-12H,6-10H2,1H3
InChIKeyTYQNRPKQXFJFTJ-UHFFFAOYSA-N
XLogP10.97
TPSA107.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.71
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole (CID 87552384) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole is CCc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1.Cc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?
The InChIKey is TYQNRPKQXFJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2F2N3O2S2.C21H19Br2F2N3O2S2/c1-2-14-3-5-15(6-4-14)11-16-13-32-22(27-16)28-7-9-29(10-8-28)33(30,31)21-19(24)18(25)12-17(23)20(21)26;1-13-2-4-14(5-3-13)10-15-12-31-21(26-15)27-6-8-28(9-7-27)32(29,30)20-18(23)17(24)11-16(22)19(20)25/h3-6,12-13H,2,7-11H2,1H3;2-5,11-12H,6-10H2,1H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole has a molecular weight of 1228.71 g/mol, XLogP of 10.97, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-ethylphenyl)methyl]-1,3-thiazole;2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(4-methylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87552384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).