ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H24N2O8S — CID 2918433

IUPACethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OC)c(OC)c2)nc1C
InChIInChI=1S/C25H24N2O8S/c1-6-34-24(31)22-13(3)26-25(36-22)27-19(14-8-10-15(32-4)17(11-14)33-5)18(21(29)23(27)30)20(28)16-9-7-12(2)35-16/h7-11,19,29H,6H2,1-5H3
InChIKeyPJBTZXCYSUQYKD-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.33
Rot. Bonds8

About ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2918433) has the molecular formula C25H24N2O8S and a molecular weight of 512.54 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2918433
Molecular FormulaC25H24N2O8S
Molecular Weight512.54 g/mol
Exact Mass512.13
IUPAC Nameethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OC)c(OC)c2)nc1C
InChIInChI=1S/C25H24N2O8S/c1-6-34-24(31)22-13(3)26-25(36-22)27-19(14-8-10-15(32-4)17(11-14)33-5)18(21(29)23(27)30)20(28)16-9-7-12(2)35-16/h7-11,19,29H,6H2,1-5H3
InChIKeyPJBTZXCYSUQYKD-UHFFFAOYSA-N
XLogP4.33
TPSA128.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 2918433) is ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OC)c(OC)c2)nc1C.
What is the InChIKey of ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PJBTZXCYSUQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O8S/c1-6-34-24(31)22-13(3)26-25(36-22)27-19(14-8-10-15(32-4)17(11-14)33-5)18(21(29)23(27)30)20(28)16-9-7-12(2)35-16/h7-11,19,29H,6H2,1-5H3.
What are the key properties of ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2918433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).