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

C23H21N3O4S — CID 108576722

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-13-22(31-14(2)25-13)20(27)18-19(16-4-6-17(30-3)7-5-16)26(23(29)21(18)28)12-15-8-10-24-11-9-15/h4-11,19,28H,12H2,1-3H3
InChIKeyVHNMCHYQZMQUMI-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.94
Rot. Bonds6

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108576722) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
PubChem CID108576722
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-13-22(31-14(2)25-13)20(27)18-19(16-4-6-17(30-3)7-5-16)26(23(29)21(18)28)12-15-8-10-24-11-9-15/h4-11,19,28H,12H2,1-3H3
InChIKeyVHNMCHYQZMQUMI-UHFFFAOYSA-N
XLogP3.94
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108693156
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108601831
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one
CID 108709199
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108612200
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735711
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108692982
2-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7182748
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4735421
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4735724
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
4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108594105
1-benzyl-2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735732

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 108576722) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is VHNMCHYQZMQUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-13-22(31-14(2)25-13)20(27)18-19(16-4-6-17(30-3)7-5-16)26(23(29)21(18)28)12-15-8-10-24-11-9-15/h4-11,19,28H,12H2,1-3H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 435.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108576722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).