5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole

C20H19BrClN3O2S2 — CID 2539571

IUPAC5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESO=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2cnc(-c3ccccc3)s2)CC1
InChIInChI=1S/C20H19BrClN3O2S2/c21-16-6-7-19(18(22)12-16)29(26,27)25-10-8-24(9-11-25)14-17-13-23-20(28-17)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyVANXFVVWJINEEP-UHFFFAOYSA-N
MW512.88 g/mol
LogP4.73
Rot. Bonds5

About 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole

5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole (PubChem CID 2539571) has the molecular formula C20H19BrClN3O2S2 and a molecular weight of 512.88 g/mol. Its IUPAC name is 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
PubChem CID2539571
Molecular FormulaC20H19BrClN3O2S2
Molecular Weight512.88 g/mol
Exact Mass510.98
IUPAC Name5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
SMILESO=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2cnc(-c3ccccc3)s2)CC1
InChIInChI=1S/C20H19BrClN3O2S2/c21-16-6-7-19(18(22)12-16)29(26,27)25-10-8-24(9-11-25)14-17-13-23-20(28-17)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2
InChIKeyVANXFVVWJINEEP-UHFFFAOYSA-N
XLogP4.73
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.88
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole (CID 2539571) is 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole is O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2cnc(-c3ccccc3)s2)CC1.
What is the InChIKey of 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
The InChIKey is VANXFVVWJINEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O2S2/c21-16-6-7-19(18(22)12-16)29(26,27)25-10-8-24(9-11-25)14-17-13-23-20(28-17)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2.
What are the key properties of 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole?
5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole has a molecular weight of 512.88 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 2539571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).