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

C31H28N2O5S — CID 108689675

IUPAC4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C31H28N2O5S/c1-19-29(39-30(32-19)21-8-5-4-6-9-21)27(34)25-26(22-10-7-11-24(18-22)38-3)33(31(36)28(25)35)17-16-20-12-14-23(37-2)15-13-20/h4-15,18,26,35H,16-17H2,1-3H3
InChIKeyVYMLZHDOTUTWEX-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.96
Rot. Bonds9

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

4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (PubChem CID 108689675) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
PubChem CID108689675
Molecular FormulaC31H28N2O5S
Molecular Weight540.64 g/mol
Exact Mass540.17
IUPAC Name4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C31H28N2O5S/c1-19-29(39-30(32-19)21-8-5-4-6-9-21)27(34)25-26(22-10-7-11-24(18-22)38-3)33(31(36)28(25)35)17-16-20-12-14-23(37-2)15-13-20/h4-15,18,26,35H,16-17H2,1-3H3
InChIKeyVYMLZHDOTUTWEX-UHFFFAOYSA-N
XLogP5.96
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108613610
(2S)-4-hydroxy-2-(3-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 51568021
4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108691274
4-hydroxy-1-(2-methoxyethyl)-2-[3-[(4-methylphenyl)methoxy]phenyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108705308
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
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 5267375
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592186
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 5267460
1-cyclopentyl-4-hydroxy-2-(3-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108614081
1-(2,3-dimethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108577744
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
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108619969

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccc(OC)c2)cc1.
What is the InChIKey of 4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
The InChIKey is VYMLZHDOTUTWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-19-29(39-30(32-19)21-8-5-4-6-9-21)27(34)25-26(22-10-7-11-24(18-22)38-3)33(31(36)28(25)35)17-16-20-12-14-23(37-2)15-13-20/h4-15,18,26,35H,16-17H2,1-3H3.
What are the key properties of 4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one has a molecular weight of 540.64 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108689675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).