4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole

C14H16BrN3O2S2 — CID 46907730

IUPAC4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole
SMILESCS(=O)(=O)N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C14H16BrN3O2S2/c1-22(19,20)18-8-6-17(7-9-18)14-16-13(10-21-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyLYGYLEPKPBJNGQ-UHFFFAOYSA-N
MW402.34 g/mol
LogP2.65
Rot. Bonds3

About 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole

4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole (PubChem CID 46907730) has the molecular formula C14H16BrN3O2S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole
PubChem CID46907730
Molecular FormulaC14H16BrN3O2S2
Molecular Weight402.34 g/mol
Exact Mass400.99
IUPAC Name4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole
SMILESCS(=O)(=O)N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C14H16BrN3O2S2/c1-22(19,20)18-8-6-17(7-9-18)14-16-13(10-21-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3
InChIKeyLYGYLEPKPBJNGQ-UHFFFAOYSA-N
XLogP2.65
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole (CID 46907730) is 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole is CS(=O)(=O)N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1.
What is the InChIKey of 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole?
The InChIKey is LYGYLEPKPBJNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S2/c1-22(19,20)18-8-6-17(7-9-18)14-16-13(10-21-14)11-2-4-12(15)5-3-11/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole?
4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole has a molecular weight of 402.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole is sourced from PubChem (CID 46907730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).