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

C23H23Br2F2N3O2S2 — CID 87466310

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole
SMILESCc1cc(C)c(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c(C)c1
InChIInChI=1S/C23H23Br2F2N3O2S2/c1-13-8-14(2)17(15(3)9-13)10-16-12-33-23(28-16)29-4-6-30(7-5-29)34(31,32)22-20(25)19(26)11-18(24)21(22)27/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyUMQPQFFLFURHRF-UHFFFAOYSA-N
MW635.39 g/mol
LogP5.97
Rot. Bonds5

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole (PubChem CID 87466310) has the molecular formula C23H23Br2F2N3O2S2 and a molecular weight of 635.39 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole
PubChem CID87466310
Molecular FormulaC23H23Br2F2N3O2S2
Molecular Weight635.39 g/mol
Exact Mass632.96
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole
SMILESCc1cc(C)c(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c(C)c1
InChIInChI=1S/C23H23Br2F2N3O2S2/c1-13-8-14(2)17(15(3)9-13)10-16-12-33-23(28-16)29-4-6-30(7-5-29)34(31,32)22-20(25)19(26)11-18(24)21(22)27/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyUMQPQFFLFURHRF-UHFFFAOYSA-N
XLogP5.97
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.39
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole (CID 87466310) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole is Cc1cc(C)c(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c(C)c1.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole?
The InChIKey is UMQPQFFLFURHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2F2N3O2S2/c1-13-8-14(2)17(15(3)9-13)10-16-12-33-23(28-16)29-4-6-30(7-5-29)34(31,32)22-20(25)19(26)11-18(24)21(22)27/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole has a molecular weight of 635.39 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87466310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).