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

C20H17Br2F2N3O2S2 — CID 87463800

IUPAC4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(Br)cc(F)c1Br)N1CCN(c2nc(Cc3ccccc3)cs2)CC1
InChIInChI=1S/C20H17Br2F2N3O2S2/c21-15-11-16(23)17(22)19(18(15)24)31(28,29)27-8-6-26(7-9-27)20-25-14(12-30-20)10-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2
InChIKeyJHVTYALYUYIDMT-UHFFFAOYSA-N
MW593.31 g/mol
LogP5.05
Rot. Bonds5

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

4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 87463800) has the molecular formula C20H17Br2F2N3O2S2 and a molecular weight of 593.31 g/mol. Its IUPAC name is 4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID87463800
Molecular FormulaC20H17Br2F2N3O2S2
Molecular Weight593.31 g/mol
Exact Mass590.91
IUPAC Name4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(Br)cc(F)c1Br)N1CCN(c2nc(Cc3ccccc3)cs2)CC1
InChIInChI=1S/C20H17Br2F2N3O2S2/c21-15-11-16(23)17(22)19(18(15)24)31(28,29)27-8-6-26(7-9-27)20-25-14(12-30-20)10-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2
InChIKeyJHVTYALYUYIDMT-UHFFFAOYSA-N
XLogP5.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.31
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (CID 87463800) is 4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is O=S(=O)(c1c(F)c(Br)cc(F)c1Br)N1CCN(c2nc(Cc3ccccc3)cs2)CC1.
What is the InChIKey of 4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is JHVTYALYUYIDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2F2N3O2S2/c21-15-11-16(23)17(22)19(18(15)24)31(28,29)27-8-6-26(7-9-27)20-25-14(12-30-20)10-13-4-2-1-3-5-13/h1-5,11-12H,6-10H2.
What are the key properties of 4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 593.31 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87463800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).