2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole

C21H22BrNO2S2 — CID 89426358

IUPAC2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCc1cc(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c(C)cc1CCBr
InChIInChI=1S/C21H22BrNO2S2/c1-14-11-18(15(2)10-17(14)8-9-22)12-21-23-20(13-26-21)16-4-6-19(7-5-16)27(3,24)25/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyMBVWGWZMJVIHMW-UHFFFAOYSA-N
MW464.45 g/mol
LogP5.36
Rot. Bonds6

About 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole

2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 89426358) has the molecular formula C21H22BrNO2S2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID89426358
Molecular FormulaC21H22BrNO2S2
Molecular Weight464.45 g/mol
Exact Mass463.03
IUPAC Name2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCc1cc(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c(C)cc1CCBr
InChIInChI=1S/C21H22BrNO2S2/c1-14-11-18(15(2)10-17(14)8-9-22)12-21-23-20(13-26-21)16-4-6-19(7-5-16)27(3,24)25/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyMBVWGWZMJVIHMW-UHFFFAOYSA-N
XLogP5.36
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole (CID 89426358) is 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole is Cc1cc(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c(C)cc1CCBr.
What is the InChIKey of 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is MBVWGWZMJVIHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO2S2/c1-14-11-18(15(2)10-17(14)8-9-22)12-21-23-20(13-26-21)16-4-6-19(7-5-16)27(3,24)25/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole?
2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 464.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)-2,5-dimethylphenyl]methyl]-4-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 89426358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).