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

C21H19Br2F2N3O2S2 — CID 87464706

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole
SMILESCc1cccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c1
InChIInChI=1S/C21H19Br2F2N3O2S2/c1-13-3-2-4-14(9-13)10-15-12-31-21(26-15)27-5-7-28(8-6-27)32(29,30)20-18(23)17(24)11-16(22)19(20)25/h2-4,9,11-12H,5-8,10H2,1H3
InChIKeyKKKXTRKVUBSXFP-UHFFFAOYSA-N
MW607.34 g/mol
LogP5.36
Rot. Bonds5

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole (PubChem CID 87464706) has the molecular formula C21H19Br2F2N3O2S2 and a molecular weight of 607.34 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole
PubChem CID87464706
Molecular FormulaC21H19Br2F2N3O2S2
Molecular Weight607.34 g/mol
Exact Mass604.93
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole
SMILESCc1cccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c1
InChIInChI=1S/C21H19Br2F2N3O2S2/c1-13-3-2-4-14(9-13)10-15-12-31-21(26-15)27-5-7-28(8-6-27)32(29,30)20-18(23)17(24)11-16(22)19(20)25/h2-4,9,11-12H,5-8,10H2,1H3
InChIKeyKKKXTRKVUBSXFP-UHFFFAOYSA-N
XLogP5.36
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.34
LogP ≤ 55.36
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-methylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole (CID 87464706) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole is Cc1cccc(Cc2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)c1.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole?
The InChIKey is KKKXTRKVUBSXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2F2N3O2S2/c1-13-3-2-4-14(9-13)10-15-12-31-21(26-15)27-5-7-28(8-6-27)32(29,30)20-18(23)17(24)11-16(22)19(20)25/h2-4,9,11-12H,5-8,10H2,1H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3-methylphenyl)methyl]-1,3-thiazole has a molecular weight of 607.34 g/mol, XLogP of 5.36, 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-methylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87464706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).