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

C22H21Br2F2N3O2S2 — CID 87464362

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1C
InChIInChI=1S/C22H21Br2F2N3O2S2/c1-13-3-4-15(9-14(13)2)10-16-12-32-22(27-16)28-5-7-29(8-6-28)33(30,31)21-19(24)18(25)11-17(23)20(21)26/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyLNXBVNIGORHXRX-UHFFFAOYSA-N
MW621.37 g/mol
LogP5.66
Rot. Bonds5

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole (PubChem CID 87464362) has the molecular formula C22H21Br2F2N3O2S2 and a molecular weight of 621.37 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole
PubChem CID87464362
Molecular FormulaC22H21Br2F2N3O2S2
Molecular Weight621.37 g/mol
Exact Mass618.94
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1C
InChIInChI=1S/C22H21Br2F2N3O2S2/c1-13-3-4-15(9-14(13)2)10-16-12-32-22(27-16)28-5-7-29(8-6-28)33(30,31)21-19(24)18(25)11-17(23)20(21)26/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyLNXBVNIGORHXRX-UHFFFAOYSA-N
XLogP5.66
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.37
LogP ≤ 55.66
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-[(3,4-dimethylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole (CID 87464362) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole is Cc1ccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1C.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole?
The InChIKey is LNXBVNIGORHXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2F2N3O2S2/c1-13-3-4-15(9-14(13)2)10-16-12-32-22(27-16)28-5-7-29(8-6-28)33(30,31)21-19(24)18(25)11-17(23)20(21)26/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,4-dimethylphenyl)methyl]-1,3-thiazole has a molecular weight of 621.37 g/mol, XLogP of 5.66, 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-[(3,4-dimethylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87464362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).