4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C29H21F3N2O4S — CID 108697765

IUPAC4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H21F3N2O4S/c1-16-26(39-27(33-16)18-7-4-3-5-8-18)24(35)22-23(17-11-13-21(38-2)14-12-17)34(28(37)25(22)36)20-10-6-9-19(15-20)29(30,31)32/h3-15,23,36H,1-2H3
InChIKeyKQTGOKIJPAKHMM-UHFFFAOYSA-N
MW550.56 g/mol
LogP6.93
Rot. Bonds6

About 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 108697765) has the molecular formula C29H21F3N2O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID108697765
Molecular FormulaC29H21F3N2O4S
Molecular Weight550.56 g/mol
Exact Mass550.12
IUPAC Name4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H21F3N2O4S/c1-16-26(39-27(33-16)18-7-4-3-5-8-18)24(35)22-23(17-11-13-21(38-2)14-12-17)34(28(37)25(22)36)20-10-6-9-19(15-20)29(30,31)32/h3-15,23,36H,1-2H3
InChIKeyKQTGOKIJPAKHMM-UHFFFAOYSA-N
XLogP6.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108575456
2-(4-fluorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108600735
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108673706
2-(4-tert-butylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108585621
4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108616590
1-(3-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108633445
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 108595525
methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108683512
(2R)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 1334862
1-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108679176
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108637644
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108703916

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 108697765) is 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is KQTGOKIJPAKHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O4S/c1-16-26(39-27(33-16)18-7-4-3-5-8-18)24(35)22-23(17-11-13-21(38-2)14-12-17)34(28(37)25(22)36)20-10-6-9-19(15-20)29(30,31)32/h3-15,23,36H,1-2H3.
What are the key properties of 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 550.56 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108697765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).