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

C20H15Br2F4N3O2S2 — CID 87466651

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(Br)cc(F)c1Br)N1CCN(c2nc(Cc3cc(F)cc(F)c3)cs2)CC1
InChIInChI=1S/C20H15Br2F4N3O2S2/c21-15-9-16(25)17(22)19(18(15)26)33(30,31)29-3-1-28(2-4-29)20-27-14(10-32-20)7-11-5-12(23)8-13(24)6-11/h5-6,8-10H,1-4,7H2
InChIKeyZLGDITFENALNOW-UHFFFAOYSA-N
MW629.29 g/mol
LogP5.33
Rot. Bonds5

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole (PubChem CID 87466651) has the molecular formula C20H15Br2F4N3O2S2 and a molecular weight of 629.29 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole
PubChem CID87466651
Molecular FormulaC20H15Br2F4N3O2S2
Molecular Weight629.29 g/mol
Exact Mass626.89
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole
SMILESO=S(=O)(c1c(F)c(Br)cc(F)c1Br)N1CCN(c2nc(Cc3cc(F)cc(F)c3)cs2)CC1
InChIInChI=1S/C20H15Br2F4N3O2S2/c21-15-9-16(25)17(22)19(18(15)26)33(30,31)29-3-1-28(2-4-29)20-27-14(10-32-20)7-11-5-12(23)8-13(24)6-11/h5-6,8-10H,1-4,7H2
InChIKeyZLGDITFENALNOW-UHFFFAOYSA-N
XLogP5.33
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.29
LogP ≤ 55.33
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-[(3,5-difluorophenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole (CID 87466651) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole is O=S(=O)(c1c(F)c(Br)cc(F)c1Br)N1CCN(c2nc(Cc3cc(F)cc(F)c3)cs2)CC1.
What is the InChIKey of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole?
The InChIKey is ZLGDITFENALNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2F4N3O2S2/c21-15-9-16(25)17(22)19(18(15)26)33(30,31)29-3-1-28(2-4-29)20-27-14(10-32-20)7-11-5-12(23)8-13(24)6-11/h5-6,8-10H,1-4,7H2.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-[(3,5-difluorophenyl)methyl]-1,3-thiazole has a molecular weight of 629.29 g/mol, XLogP of 5.33, 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-[(3,5-difluorophenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87466651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).