2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole

C17H14BrNO2S2 — CID 44622944

IUPAC2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)c2sc(-c3ccc(Br)cc3)nc2C)cc1
InChIInChI=1S/C17H14BrNO2S2/c1-11-3-9-15(10-4-11)23(20,21)17-12(2)19-16(22-17)13-5-7-14(18)8-6-13/h3-10H,1-2H3
InChIKeyYAHCNPDBYYTXHJ-UHFFFAOYSA-N
MW408.34 g/mol
LogP5.02
Rot. Bonds3

About 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole

2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole (PubChem CID 44622944) has the molecular formula C17H14BrNO2S2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole
PubChem CID44622944
Molecular FormulaC17H14BrNO2S2
Molecular Weight408.34 g/mol
Exact Mass406.96
IUPAC Name2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)c2sc(-c3ccc(Br)cc3)nc2C)cc1
InChIInChI=1S/C17H14BrNO2S2/c1-11-3-9-15(10-4-11)23(20,21)17-12(2)19-16(22-17)13-5-7-14(18)8-6-13/h3-10H,1-2H3
InChIKeyYAHCNPDBYYTXHJ-UHFFFAOYSA-N
XLogP5.02
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole?
The IUPAC name of 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole (CID 44622944) is 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole.
What is the SMILES notation for 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole?
The canonical SMILES for 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole is Cc1ccc(S(=O)(=O)c2sc(-c3ccc(Br)cc3)nc2C)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole?
The InChIKey is YAHCNPDBYYTXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2S2/c1-11-3-9-15(10-4-11)23(20,21)17-12(2)19-16(22-17)13-5-7-14(18)8-6-13/h3-10H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole?
2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole has a molecular weight of 408.34 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-methyl-5-(4-methylphenyl)sulfonyl-1,3-thiazole is sourced from PubChem (CID 44622944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).