4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide

C23H21N3O6S2 — CID 108697849

IUPAC4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H21N3O6S2/c1-12-22(33-13(2)25-12)20(27)18-19(14-4-8-16(32-3)9-5-14)26(23(29)21(18)28)15-6-10-17(11-7-15)34(24,30)31/h4-11,19,28H,1-3H3,(H2,24,30,31)
InChIKeyWCFOBPSXDFWJAA-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.20
Rot. Bonds6

About 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide

4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 108697849) has the molecular formula C23H21N3O6S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID108697849
Molecular FormulaC23H21N3O6S2
Molecular Weight499.57 g/mol
Exact Mass499.09
IUPAC Name4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H21N3O6S2/c1-12-22(33-13(2)25-12)20(27)18-19(14-4-8-16(32-3)9-5-14)26(23(29)21(18)28)15-6-10-17(11-7-15)34(24,30)31/h4-11,19,28H,1-3H3,(H2,24,30,31)
InChIKeyWCFOBPSXDFWJAA-UHFFFAOYSA-N
XLogP3.20
TPSA139.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108671791
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54676164
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 4734536
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(4-methoxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625878
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598927
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108594968
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
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108637644
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720671
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582192
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108716151
1-(3,4-dimethoxyphenyl)-2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 108705916

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide (CID 108697849) is 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide is COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is WCFOBPSXDFWJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S2/c1-12-22(33-13(2)25-12)20(27)18-19(14-4-8-16(32-3)9-5-14)26(23(29)21(18)28)15-6-10-17(11-7-15)34(24,30)31/h4-11,19,28H,1-3H3,(H2,24,30,31).
What are the key properties of 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide?
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 499.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 108697849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).