ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate

C31H26N2O5S — CID 108670228

IUPACethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccc(C)c2)cc1
InChIInChI=1S/C31H26N2O5S/c1-4-38-31(37)21-13-15-23(16-14-21)33-25(22-12-8-9-18(2)17-22)24(27(35)30(33)36)26(34)28-19(3)32-29(39-28)20-10-6-5-7-11-20/h5-17,25,35H,4H2,1-3H3
InChIKeyUXZRLALTJONORS-UHFFFAOYSA-N
MW538.63 g/mol
LogP6.39
Rot. Bonds7

About ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate

ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108670228) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
PubChem CID108670228
Molecular FormulaC31H26N2O5S
Molecular Weight538.63 g/mol
Exact Mass538.16
IUPAC Nameethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccc(C)c2)cc1
InChIInChI=1S/C31H26N2O5S/c1-4-38-31(37)21-13-15-23(16-14-21)33-25(22-12-8-9-18(2)17-22)24(27(35)30(33)36)26(34)28-19(3)32-29(39-28)20-10-6-5-7-11-20/h5-17,25,35H,4H2,1-3H3
InChIKeyUXZRLALTJONORS-UHFFFAOYSA-N
XLogP6.39
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108584451
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108618838
2-(4-ethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108595056
4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108616590
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108639001
ethyl 4-[[4-hydroxy-2-(4-hydroxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108708249
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108703916
ethyl 2-[4-[4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetate
CID 108673097
methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108683512
1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108675793
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108619969
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-5-one
CID 108677794

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108670228) is ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2cccc(C)c2)cc1.
What is the InChIKey of ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The InChIKey is UXZRLALTJONORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-4-38-31(37)21-13-15-23(16-14-21)33-25(22-12-8-9-18(2)17-22)24(27(35)30(33)36)26(34)28-19(3)32-29(39-28)20-10-6-5-7-11-20/h5-17,25,35H,4H2,1-3H3.
What are the key properties of ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 538.63 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-hydroxy-2-(3-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108670228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).