1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one

C25H24N2O4S — CID 108577743

IUPAC1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2cccc(C)c2C)c1
InChIInChI=1S/C25H24N2O4S/c1-13-8-6-11-19(14(13)2)27-21(17-9-7-10-18(12-17)31-5)20(23(29)25(27)30)22(28)24-15(3)26-16(4)32-24/h6-12,21,29H,1-5H3
InChIKeyKDZCCIAWVZTREB-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.17
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one

1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108577743) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108577743
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2cccc(C)c2C)c1
InChIInChI=1S/C25H24N2O4S/c1-13-8-6-11-19(14(13)2)27-21(17-9-7-10-18(12-17)31-5)20(23(29)25(27)30)22(28)24-15(3)26-16(4)32-24/h6-12,21,29H,1-5H3
InChIKeyKDZCCIAWVZTREB-UHFFFAOYSA-N
XLogP5.17
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108578091
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108637644
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108578004
1-cyclopentyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108614080
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]-2H-pyrrol-5-one
CID 108699118
1-(3-chloro-2-methylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598756
1-cyclohexyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108613536
2-[(2S)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7448059
1-(5,6-difluoro-1H-benzimidazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108700301
2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]-3H-benzimidazole-5-carboxylic acid
CID 108700475
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108675966

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (CID 108577743) is 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2cccc(C)c2C)c1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is KDZCCIAWVZTREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-13-8-6-11-19(14(13)2)27-21(17-9-7-10-18(12-17)31-5)20(23(29)25(27)30)22(28)24-15(3)26-16(4)32-24/h6-12,21,29H,1-5H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 448.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108577743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).