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

C31H26N2O5S — CID 108685072

IUPACmethyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccccc2C)cc1
InChIInChI=1S/C31H26N2O5S/c1-18-9-7-8-12-23(18)26-25(27(35)29-19(2)32-30(39-29)21-10-5-4-6-11-21)28(36)31(37)33(26)22-15-13-20(14-16-22)17-24(34)38-3/h4-16,26,36H,17H2,1-3H3
InChIKeyTZTJSLIEEXMTCR-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.93
Rot. Bonds7

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

methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate (PubChem CID 108685072) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
PubChem CID108685072
Molecular FormulaC31H26N2O5S
Molecular Weight538.63 g/mol
Exact Mass538.16
IUPAC Namemethyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccccc2C)cc1
InChIInChI=1S/C31H26N2O5S/c1-18-9-7-8-12-23(18)26-25(27(35)29-19(2)32-30(39-29)21-10-5-4-6-11-21)28(36)31(37)33(26)22-15-13-20(14-16-22)17-24(34)38-3/h4-16,26,36H,17H2,1-3H3
InChIKeyTZTJSLIEEXMTCR-UHFFFAOYSA-N
XLogP5.93
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 ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetate
CID 108684991
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
4-hydroxy-1-(2-methoxyethyl)-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108650503
1-(3,5-dimethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108578835
1-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108639001
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
4-hydroxy-1-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108639602
4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-phenyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108626227
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108652069
4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108651721
N-[3-[4-hydroxy-2-(2-methoxyphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108668054
1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108681251

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate (CID 108685072) is methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2ccccc2C)cc1.
What is the InChIKey of methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate?
The InChIKey is TZTJSLIEEXMTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-18-9-7-8-12-23(18)26-25(27(35)29-19(2)32-30(39-29)21-10-5-4-6-11-21)28(36)31(37)33(26)22-15-13-20(14-16-22)17-24(34)38-3/h4-16,26,36H,17H2,1-3H3.
What are the key properties of methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate?
methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate has a molecular weight of 538.63 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-hydroxy-2-(2-methylphenyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate is sourced from PubChem (CID 108685072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).