4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

C22H15BrClNO2S2 — CID 22911730

IUPAC4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrClNO2S2/c1-29(26,27)17-12-8-15(9-13-17)21-20(14-6-10-16(23)11-7-14)25-22(28-21)18-4-2-3-5-19(18)24/h2-13H,1H3
InChIKeyLLDPEWROSIBQRD-UHFFFAOYSA-N
MW504.86 g/mol
LogP6.96
Rot. Bonds4

About 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 22911730) has the molecular formula C22H15BrClNO2S2 and a molecular weight of 504.86 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID22911730
Molecular FormulaC22H15BrClNO2S2
Molecular Weight504.86 g/mol
Exact Mass502.94
IUPAC Name4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrClNO2S2/c1-29(26,27)17-12-8-15(9-13-17)21-20(14-6-10-16(23)11-7-14)25-22(28-21)18-4-2-3-5-19(18)24/h2-13H,1H3
InChIKeyLLDPEWROSIBQRD-UHFFFAOYSA-N
XLogP6.96
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.86
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 22911730) is 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is LLDPEWROSIBQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClNO2S2/c1-29(26,27)17-12-8-15(9-13-17)21-20(14-6-10-16(23)11-7-14)25-22(28-21)18-4-2-3-5-19(18)24/h2-13H,1H3.
What are the key properties of 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 504.86 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 22911730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).