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

C23H18FNO2S3 — CID 22912129

IUPAC4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole
SMILESCc1ccc(Sc2nc(-c3ccc(F)cc3)c(-c3ccccc3S(C)(=O)=O)s2)cc1
InChIInChI=1S/C23H18FNO2S3/c1-15-7-13-18(14-8-15)28-23-25-21(16-9-11-17(24)12-10-16)22(29-23)19-5-3-4-6-20(19)30(2,26)27/h3-14H,1-2H3
InChIKeyJEXVPNZVKXYGDB-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.48
Rot. Bonds5

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

4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 22912129) has the molecular formula C23H18FNO2S3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole
PubChem CID22912129
Molecular FormulaC23H18FNO2S3
Molecular Weight455.60 g/mol
Exact Mass455.05
IUPAC Name4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole
SMILESCc1ccc(Sc2nc(-c3ccc(F)cc3)c(-c3ccccc3S(C)(=O)=O)s2)cc1
InChIInChI=1S/C23H18FNO2S3/c1-15-7-13-18(14-8-15)28-23-25-21(16-9-11-17(24)12-10-16)22(29-23)19-5-3-4-6-20(19)30(2,26)27/h3-14H,1-2H3
InChIKeyJEXVPNZVKXYGDB-UHFFFAOYSA-N
XLogP6.48
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole (CID 22912129) is 4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole is Cc1ccc(Sc2nc(-c3ccc(F)cc3)c(-c3ccccc3S(C)(=O)=O)s2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is JEXVPNZVKXYGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO2S3/c1-15-7-13-18(14-8-15)28-23-25-21(16-9-11-17(24)12-10-16)22(29-23)19-5-3-4-6-20(19)30(2,26)27/h3-14H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole?
4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 455.60 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 22912129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).