4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole

C24H20FNO2S3 — CID 22911817

IUPAC4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole
SMILESCc1ccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccccc3S(C)(=O)=O)s2)cc1
InChIInChI=1S/C24H20FNO2S3/c1-16-7-9-17(10-8-16)15-29-24-26-22(18-11-13-19(25)14-12-18)23(30-24)20-5-3-4-6-21(20)31(2,27)28/h3-14H,15H2,1-2H3
InChIKeyVLBHFWGONAAEML-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.62
Rot. Bonds6

About 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole

4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 22911817) has the molecular formula C24H20FNO2S3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole
PubChem CID22911817
Molecular FormulaC24H20FNO2S3
Molecular Weight469.63 g/mol
Exact Mass469.06
IUPAC Name4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole
SMILESCc1ccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccccc3S(C)(=O)=O)s2)cc1
InChIInChI=1S/C24H20FNO2S3/c1-16-7-9-17(10-8-16)15-29-24-26-22(18-11-13-19(25)14-12-18)23(30-24)20-5-3-4-6-21(20)31(2,27)28/h3-14H,15H2,1-2H3
InChIKeyVLBHFWGONAAEML-UHFFFAOYSA-N
XLogP6.62
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912370
5-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912167
4-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912129
4-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
CID 22911720
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22911850
2-[(4-fluorophenoxy)methyl]-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912110
4-(4-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912114
2-[(2-chlorophenoxy)methyl]-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22911777
N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
CID 22912345
2-(difluoromethyl)-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912319
2-[(3,5-difluorophenyl)methylsulfonyl]-5-(4-fluorophenyl)-4-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22911993
2-(2-chlorophenyl)-5-(2-methylsulfonylphenyl)-4-phenyl-1,3-thiazole
CID 22911779

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole (CID 22911817) is 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole is Cc1ccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccccc3S(C)(=O)=O)s2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is VLBHFWGONAAEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO2S3/c1-16-7-9-17(10-8-16)15-29-24-26-22(18-11-13-19(25)14-12-18)23(30-24)20-5-3-4-6-21(20)31(2,27)28/h3-14H,15H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole?
4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 469.63 g/mol, XLogP of 6.62, 6 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)methylsulfanyl]-5-(2-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 22911817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).