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

C23H20N2O6S2 — CID 31646797

IUPACmethyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C
InChIInChI=1S/C23H20N2O6S2/c1-13-9-11-16(12-10-13)33(29,30)20-17(15-7-5-4-6-8-15)25(21(27)18(20)26)23-24-14(2)19(32-23)22(28)31-3/h4-12,17,26H,1-3H3/t17-/m1/s1
InChIKeyRVMNGTUGXVSKEA-QGZVFWFLSA-N
MW484.56 g/mol
LogP3.88
Rot. Bonds5

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

methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 31646797) has the molecular formula C23H20N2O6S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID31646797
Molecular FormulaC23H20N2O6S2
Molecular Weight484.56 g/mol
Exact Mass484.08
IUPAC Namemethyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C
InChIInChI=1S/C23H20N2O6S2/c1-13-9-11-16(12-10-13)33(29,30)20-17(15-7-5-4-6-8-15)25(21(27)18(20)26)23-24-14(2)19(32-23)22(28)31-3/h4-12,17,26H,1-3H3/t17-/m1/s1
InChIKeyRVMNGTUGXVSKEA-QGZVFWFLSA-N
XLogP3.88
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1,2-diphenyl-2H-pyrrol-5-one
CID 1108919
methyl 2-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1325080
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 30845007
methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696094
(2R)-3-(benzenesulfonyl)-4-hydroxy-1,2-bis(4-methylphenyl)-2H-pyrrol-5-one
CID 95052259
methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3735799
methyl 2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 126958536
methyl 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27305587
methyl 2-[(4E,5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5448838
methyl 2-[2-(4-tert-butylphenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188843
methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5448840
methyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3516579

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 31646797) is methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C.
What is the InChIKey of methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RVMNGTUGXVSKEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20N2O6S2/c1-13-9-11-16(12-10-13)33(29,30)20-17(15-7-5-4-6-8-15)25(21(27)18(20)26)23-24-14(2)19(32-23)22(28)31-3/h4-12,17,26H,1-3H3/t17-/m1/s1.
What are the key properties of methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 31646797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).