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

C23H20N2O6S — CID 4735503

IUPACmethyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C23H20N2O6S/c1-12-21(32-13(2)24-12)19(26)17-18(14-6-8-15(9-7-14)23(29)30-3)25(22(28)20(17)27)11-16-5-4-10-31-16/h4-10,18,27H,11H2,1-3H3
InChIKeyUCWKJWWCXSQCED-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.92
Rot. Bonds6

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

methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 4735503) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID4735503
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Namemethyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C23H20N2O6S/c1-12-21(32-13(2)24-12)19(26)17-18(14-6-8-15(9-7-14)23(29)30-3)25(22(28)20(17)27)11-16-5-4-10-31-16/h4-10,18,27H,11H2,1-3H3
InChIKeyUCWKJWWCXSQCED-UHFFFAOYSA-N
XLogP3.92
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 4735470
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4735521
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(furan-2-yl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735530
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 4735505
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4735490
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108576722
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108601831
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735711
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108693156
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)-2-(4-ethylphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4735421
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108612200

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (CID 4735503) is methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is UCWKJWWCXSQCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-12-21(32-13(2)24-12)19(26)17-18(14-6-8-15(9-7-14)23(29)30-3)25(22(28)20(17)27)11-16-5-4-10-31-16/h4-10,18,27H,11H2,1-3H3.
What are the key properties of methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 452.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 4735503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).