2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

C23H18FNO2S2 — CID 22912028

IUPAC2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FNO2S2/c1-29(26,27)20-13-9-18(10-14-20)23-22(17-7-11-19(24)12-8-17)25-21(28-23)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyJYEIFLFWIPVEJV-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.61
Rot. Bonds5

About 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole

2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 22912028) has the molecular formula C23H18FNO2S2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID22912028
Molecular FormulaC23H18FNO2S2
Molecular Weight423.53 g/mol
Exact Mass423.08
IUPAC Name2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2sc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FNO2S2/c1-29(26,27)20-13-9-18(10-14-20)23-22(17-7-11-19(24)12-8-17)25-21(28-23)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyJYEIFLFWIPVEJV-UHFFFAOYSA-N
XLogP5.61
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole (CID 22912028) is 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2sc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is JYEIFLFWIPVEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO2S2/c1-29(26,27)20-13-9-18(10-14-20)23-22(17-7-11-19(24)12-8-17)25-21(28-23)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3.
What are the key properties of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole?
2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 423.53 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 22912028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).