4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

C31H28N2O5S — CID 108691274

IUPAC4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H28N2O5S/c1-20-29(39-30(32-20)22-12-7-4-8-13-22)27(34)25-26(33(16-17-37-2)31(36)28(25)35)23-14-9-15-24(18-23)38-19-21-10-5-3-6-11-21/h3-15,18,26,35H,16-17,19H2,1-2H3
InChIKeyCUFDHPXQULNMAV-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.92
Rot. Bonds10

About 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108691274) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
PubChem CID108691274
Molecular FormulaC31H28N2O5S
Molecular Weight540.64 g/mol
Exact Mass540.17
IUPAC Name4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H28N2O5S/c1-20-29(39-30(32-20)22-12-7-4-8-13-22)27(34)25-26(33(16-17-37-2)31(36)28(25)35)23-14-9-15-24(18-23)38-19-21-10-5-3-6-11-21/h3-15,18,26,35H,16-17,19H2,1-2H3
InChIKeyCUFDHPXQULNMAV-UHFFFAOYSA-N
XLogP5.92
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-hydroxy-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108613610
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-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 5267460
4-hydroxy-1-(2-methoxyethyl)-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108650503
(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)-2-(5-methylfuran-2-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108657773
4-hydroxy-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586197
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
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
4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108661161
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 108691274) is 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is CUFDHPXQULNMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-20-29(39-30(32-20)22-12-7-4-8-13-22)27(34)25-26(33(16-17-37-2)31(36)28(25)35)23-14-9-15-24(18-23)38-19-21-10-5-3-6-11-21/h3-15,18,26,35H,16-17,19H2,1-2H3.
What are the key properties of 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 540.64 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-methoxyethyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108691274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).