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

C20H16Br3F2N3O2S2 — CID 87465080

IUPAC4-[(3-bromophenyl)methyl]-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(Cc3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C20H16Br3F2N3O2S2/c21-13-3-1-2-12(8-13)9-14-11-31-20(26-14)27-4-6-28(7-5-27)32(29,30)19-17(23)16(24)10-15(22)18(19)25/h1-3,8,10-11H,4-7,9H2
InChIKeyFYLRUUOKRVICQK-UHFFFAOYSA-N
MW672.21 g/mol
LogP5.81
Rot. Bonds5

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

4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 87465080) has the molecular formula C20H16Br3F2N3O2S2 and a molecular weight of 672.21 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID87465080
Molecular FormulaC20H16Br3F2N3O2S2
Molecular Weight672.21 g/mol
Exact Mass668.82
IUPAC Name4-[(3-bromophenyl)methyl]-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(Cc3cccc(Br)c3)cs2)CC1
InChIInChI=1S/C20H16Br3F2N3O2S2/c21-13-3-1-2-12(8-13)9-14-11-31-20(26-14)27-4-6-28(7-5-27)32(29,30)19-17(23)16(24)10-15(22)18(19)25/h1-3,8,10-11H,4-7,9H2
InChIKeyFYLRUUOKRVICQK-UHFFFAOYSA-N
XLogP5.81
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.21
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3-bromophenyl)methyl]-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-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole (CID 87465080) is 4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-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(Cc3cccc(Br)c3)cs2)CC1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is FYLRUUOKRVICQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br3F2N3O2S2/c21-13-3-1-2-12(8-13)9-14-11-31-20(26-14)27-4-6-28(7-5-27)32(29,30)19-17(23)16(24)10-15(22)18(19)25/h1-3,8,10-11H,4-7,9H2.
What are the key properties of 4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole?
4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 672.21 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87465080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).