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

C21H19Br2F2N3O2S2 — CID 87465347

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole
SMILESCCc1ccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1
InChIInChI=1S/C21H19Br2F2N3O2S2/c1-2-13-3-5-14(6-4-13)17-12-31-21(26-17)27-7-9-28(10-8-27)32(29,30)20-18(23)16(24)11-15(22)19(20)25/h3-6,11-12H,2,7-10H2,1H3
InChIKeyLRZRGADOHJCGFU-UHFFFAOYSA-N
MW607.34 g/mol
LogP5.69
Rot. Bonds5

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole (PubChem CID 87465347) 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-(4-ethylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole
PubChem CID87465347
Molecular FormulaC21H19Br2F2N3O2S2
Molecular Weight607.34 g/mol
Exact Mass604.93
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole
SMILESCCc1ccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1
InChIInChI=1S/C21H19Br2F2N3O2S2/c1-2-13-3-5-14(6-4-13)17-12-31-21(26-17)27-7-9-28(10-8-27)32(29,30)20-18(23)16(24)11-15(22)19(20)25/h3-6,11-12H,2,7-10H2,1H3
InChIKeyLRZRGADOHJCGFU-UHFFFAOYSA-N
XLogP5.69
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 ≤ 55.69
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-(4-ethylphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole (CID 87465347) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole is CCc1ccc(-c2csc(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)-1,3-thiazole?
The InChIKey is LRZRGADOHJCGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2F2N3O2S2/c1-2-13-3-5-14(6-4-13)17-12-31-21(26-17)27-7-9-28(10-8-27)32(29,30)20-18(23)16(24)11-15(22)19(20)25/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-ethylphenyl)-1,3-thiazole has a molecular weight of 607.34 g/mol, XLogP of 5.69, 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-(4-ethylphenyl)-1,3-thiazole is sourced from PubChem (CID 87465347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).