2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

C29H22ClFN2O3S — CID 108694933

IUPAC2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClFN2O3S/c1-17-27(37-28(32-17)20-5-3-2-4-6-20)25(34)23-24(19-9-11-21(30)12-10-19)33(29(36)26(23)35)16-15-18-7-13-22(31)14-8-18/h2-14,24,35H,15-16H2,1H3
InChIKeyYERYULRIKVGVKW-UHFFFAOYSA-N
MW533.02 g/mol
LogP6.73
Rot. Bonds7

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

2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (PubChem CID 108694933) has the molecular formula C29H22ClFN2O3S and a molecular weight of 533.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
PubChem CID108694933
Molecular FormulaC29H22ClFN2O3S
Molecular Weight533.02 g/mol
Exact Mass532.10
IUPAC Name2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H22ClFN2O3S/c1-17-27(37-28(32-17)20-5-3-2-4-6-20)25(34)23-24(19-9-11-21(30)12-10-19)33(29(36)26(23)35)16-15-18-7-13-22(31)14-8-18/h2-14,24,35H,15-16H2,1H3
InChIKeyYERYULRIKVGVKW-UHFFFAOYSA-N
XLogP6.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594360
2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 108694932
1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267364
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635397
2-(4-fluorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108643009
2-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108603286
2-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108600296
4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108689675
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108639001
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735711
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 5267617
1-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108657171

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (CID 108694933) is 2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is Cc1nc(-c2ccccc2)sc1C(=O)C1=C(O)C(=O)N(CCc2ccc(F)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The InChIKey is YERYULRIKVGVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN2O3S/c1-17-27(37-28(32-17)20-5-3-2-4-6-20)25(34)23-24(19-9-11-21(30)12-10-19)33(29(36)26(23)35)16-15-18-7-13-22(31)14-8-18/h2-14,24,35H,15-16H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one has a molecular weight of 533.02 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108694933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).