3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one

C23H28N2O5S — CID 108596002

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCOC(C)C)c1
InChIInChI=1S/C23H28N2O5S/c1-6-29-17-9-7-8-16(12-17)19-18(20(26)22-14(4)24-15(5)31-22)21(27)23(28)25(19)10-11-30-13(2)3/h7-9,12-13,19,27H,6,10-11H2,1-5H3
InChIKeyBNALCIULJLAJDB-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.16
Rot. Bonds9

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one (PubChem CID 108596002) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
PubChem CID108596002
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCOC(C)C)c1
InChIInChI=1S/C23H28N2O5S/c1-6-29-17-9-7-8-16(12-17)19-18(20(26)22-14(4)24-15(5)31-22)21(27)23(28)25(19)10-11-30-13(2)3/h7-9,12-13,19,27H,6,10-11H2,1-5H3
InChIKeyBNALCIULJLAJDB-UHFFFAOYSA-N
XLogP4.16
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108618489
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one
CID 108665029
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108616328
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108649156
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108675966
2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108594795
1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
CID 4735017
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75795506
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108693983
[3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108611280

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one (CID 108596002) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one is CCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCOC(C)C)c1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one?
The InChIKey is BNALCIULJLAJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-6-29-17-9-7-8-16(12-17)19-18(20(26)22-14(4)24-15(5)31-22)21(27)23(28)25(19)10-11-30-13(2)3/h7-9,12-13,19,27H,6,10-11H2,1-5H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one has a molecular weight of 444.55 g/mol, XLogP of 4.16, 9 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)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108596002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).