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

C24H22N2O7S — CID 4679126

IUPACmethyl 2-[2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C24H22N2O7S/c1-5-32-15-9-7-14(8-10-15)18-17(19(27)16-11-6-12(2)33-16)20(28)22(29)26(18)24-25-13(3)21(34-24)23(30)31-4/h6-11,18,28H,5H2,1-4H3
InChIKeyIQFAVUYCHBQPSB-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.32
Rot. Bonds7

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

methyl 2-[2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4679126) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 2-[2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4679126
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Namemethyl 2-[2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
InChIInChI=1S/C24H22N2O7S/c1-5-32-15-9-7-14(8-10-15)18-17(19(27)16-11-6-12(2)33-16)20(28)22(29)26(18)24-25-13(3)21(34-24)23(30)31-4/h6-11,18,28H,5H2,1-4H3
InChIKeyIQFAVUYCHBQPSB-UHFFFAOYSA-N
XLogP4.32
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4679126) is methyl 2-[2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 2-[2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IQFAVUYCHBQPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-5-32-15-9-7-14(8-10-15)18-17(19(27)16-11-6-12(2)33-16)20(28)22(29)26(18)24-25-13(3)21(34-24)23(30)31-4/h6-11,18,28H,5H2,1-4H3.
What are the key properties of methyl 2-[2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[2-(4-ethoxyphenyl)-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 482.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-ethoxyphenyl)-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 4679126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).