methyl 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

C24H22N2O8S — CID 2919028

IUPACmethyl 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
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OC)c(OC)c2)nc1C
InChIInChI=1S/C24H22N2O8S/c1-11-6-8-15(34-11)19(27)17-18(13-7-9-14(31-3)16(10-13)32-4)26(22(29)20(17)28)24-25-12(2)21(35-24)23(30)33-5/h6-10,18,28H,1-5H3
InChIKeyLLQVNEQJYLAOAB-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.94
Rot. Bonds7

About methyl 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

methyl 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 2919028) has the molecular formula C24H22N2O8S and a molecular weight of 498.51 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID2919028
Molecular FormulaC24H22N2O8S
Molecular Weight498.51 g/mol
Exact Mass498.11
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OC)c(OC)c2)nc1C
InChIInChI=1S/C24H22N2O8S/c1-11-6-8-15(34-11)19(27)17-18(13-7-9-14(31-3)16(10-13)32-4)26(22(29)20(17)28)24-25-12(2)21(35-24)23(30)33-5/h6-10,18,28H,1-5H3
InChIKeyLLQVNEQJYLAOAB-UHFFFAOYSA-N
XLogP3.94
TPSA128.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 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 methyl 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 methyl 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 2919028) is methyl 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 methyl 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 methyl 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 COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(OC)c(OC)c2)nc1C.
What is the InChIKey of methyl 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 LLQVNEQJYLAOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O8S/c1-11-6-8-15(34-11)19(27)17-18(13-7-9-14(31-3)16(10-13)32-4)26(22(29)20(17)28)24-25-12(2)21(35-24)23(30)33-5/h6-10,18,28H,1-5H3.
What are the key properties of methyl 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?
methyl 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 498.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 2919028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).