3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one

C26H25FN2O5S — CID 108705046

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2ccc(F)cc2)ccc1OC
InChIInChI=1S/C26H25FN2O5S/c1-5-34-20-12-17(8-11-19(20)33-4)22-21(23(30)25-14(2)28-15(3)35-25)24(31)26(32)29(22)13-16-6-9-18(27)10-7-16/h6-12,22,31H,5,13H2,1-4H3
InChIKeyVMMYASZHIGWULY-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.08
Rot. Bonds8

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108705046) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID108705046
Molecular FormulaC26H25FN2O5S
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2ccc(F)cc2)ccc1OC
InChIInChI=1S/C26H25FN2O5S/c1-5-34-20-12-17(8-11-19(20)33-4)22-21(23(30)25-14(2)28-15(3)35-25)24(31)26(32)29(22)13-16-6-9-18(27)10-7-16/h6-12,22,31H,5,13H2,1-4H3
InChIKeyVMMYASZHIGWULY-UHFFFAOYSA-N
XLogP5.08
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.08
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-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108601831
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108693156
1-benzyl-2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735732
1-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108704263
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735711
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4735724
1-(2,5-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108704089
2-(4-butoxy-3-methoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4735427
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631893
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108576722
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108691360
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3700039

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one (CID 108705046) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2ccc(F)cc2)ccc1OC.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is VMMYASZHIGWULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-5-34-20-12-17(8-11-19(20)33-4)22-21(23(30)25-14(2)28-15(3)35-25)24(31)26(32)29(22)13-16-6-9-18(27)10-7-16/h6-12,22,31H,5,13H2,1-4H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 496.56 g/mol, XLogP of 5.08, 8 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-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108705046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).