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

C20H17Br2F2N3O2S2 — CID 87466074

IUPAC2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1
InChIInChI=1S/C20H17Br2F2N3O2S2/c1-12-2-4-13(5-3-12)16-11-30-20(25-16)26-6-8-27(9-7-26)31(28,29)19-17(22)15(23)10-14(21)18(19)24/h2-5,10-11H,6-9H2,1H3
InChIKeyTYNMXGXWJVFPTA-UHFFFAOYSA-N
MW593.31 g/mol
LogP5.43
Rot. Bonds4

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

2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 87466074) has the molecular formula C20H17Br2F2N3O2S2 and a molecular weight of 593.31 g/mol. Its IUPAC name is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole
PubChem CID87466074
Molecular FormulaC20H17Br2F2N3O2S2
Molecular Weight593.31 g/mol
Exact Mass590.91
IUPAC Name2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(N3CCN(S(=O)(=O)c4c(F)c(Br)cc(F)c4Br)CC3)n2)cc1
InChIInChI=1S/C20H17Br2F2N3O2S2/c1-12-2-4-13(5-3-12)16-11-30-20(25-16)26-6-8-27(9-7-26)31(28,29)19-17(22)15(23)10-14(21)18(19)24/h2-5,10-11H,6-9H2,1H3
InChIKeyTYNMXGXWJVFPTA-UHFFFAOYSA-N
XLogP5.43
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.31
LogP ≤ 55.43
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-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole (CID 87466074) is 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-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-methylphenyl)-1,3-thiazole?
The InChIKey is TYNMXGXWJVFPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2F2N3O2S2/c1-12-2-4-13(5-3-12)16-11-30-20(25-16)26-6-8-27(9-7-26)31(28,29)19-17(22)15(23)10-14(21)18(19)24/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
2-[4-(2,5-dibromo-3,6-difluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 593.31 g/mol, XLogP of 5.43, 4 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-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 87466074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).