3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one

C22H26N2O5S — CID 108665029

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1cccc(OCCCO)c1
InChIInChI=1S/C22H26N2O5S/c1-4-9-24-18(15-7-5-8-16(12-15)29-11-6-10-25)17(20(27)22(24)28)19(26)21-13(2)23-14(3)30-21/h5,7-8,12,18,25,27H,4,6,9-11H2,1-3H3
InChIKeyYAZHKUMCJBETIR-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.51
Rot. Bonds9

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one (PubChem CID 108665029) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one
PubChem CID108665029
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1cccc(OCCCO)c1
InChIInChI=1S/C22H26N2O5S/c1-4-9-24-18(15-7-5-8-16(12-15)29-11-6-10-25)17(20(27)22(24)28)19(26)21-13(2)23-14(3)30-21/h5,7-8,12,18,25,27H,4,6,9-11H2,1-3H3
InChIKeyYAZHKUMCJBETIR-UHFFFAOYSA-N
XLogP3.51
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 4735277
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-propoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108636209
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4735434
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-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108611280
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-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
CID 4733805
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 4733800
methyl 2-[2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733471
ethyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-(3-pentoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733557
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 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one (CID 108665029) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1cccc(OCCCO)c1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one?
The InChIKey is YAZHKUMCJBETIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-9-24-18(15-7-5-8-16(12-15)29-11-6-10-25)17(20(27)22(24)28)19(26)21-13(2)23-14(3)30-21/h5,7-8,12,18,25,27H,4,6,9-11H2,1-3H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one has a molecular weight of 430.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 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-[3-(3-hydroxypropoxy)phenyl]-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108665029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).