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

C31H26N2O5S — CID 108683512

IUPACmethyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C31H26N2O5S/c1-4-19-13-15-20(16-14-19)25-24(26(34)28-18(2)32-29(39-28)21-9-6-5-7-10-21)27(35)30(36)33(25)23-12-8-11-22(17-23)31(37)38-3/h5-17,25,35H,4H2,1-3H3
InChIKeyJLXRWEPMXXFYMR-UHFFFAOYSA-N
MW538.63 g/mol
LogP6.25
Rot. Bonds7

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

methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108683512) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
PubChem CID108683512
Molecular FormulaC31H26N2O5S
Molecular Weight538.63 g/mol
Exact Mass538.16
IUPAC Namemethyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
SMILESCCc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C31H26N2O5S/c1-4-19-13-15-20(16-14-19)25-24(26(34)28-18(2)32-29(39-28)21-9-6-5-7-10-21)27(35)30(36)33(25)23-12-8-11-22(17-23)31(37)38-3/h5-17,25,35H,4H2,1-3H3
InChIKeyJLXRWEPMXXFYMR-UHFFFAOYSA-N
XLogP6.25
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 ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108575456
N-[4-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108683680
methyl 3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665725
2-(4-fluorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108600735
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-(3-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108633445
4-hydroxy-2-(4-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108697765
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 108595525
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108673706
methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
CID 108683503
2-(4-tert-butylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108585621
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The IUPAC name of 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) is methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCc1ccc(C2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
The InChIKey is JLXRWEPMXXFYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-4-19-13-15-20(16-14-19)25-24(26(34)28-18(2)32-29(39-28)21-9-6-5-7-10-21)27(35)30(36)33(25)23-12-8-11-22(17-23)31(37)38-3/h5-17,25,35H,4H2,1-3H3.
What are the key properties of methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate?
methyl 3-[2-(4-ethylphenyl)-4-hydroxy-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 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-ethylphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108683512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).