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

C20H16N2O7S — CID 2918116

IUPACmethyl 2-[2-(furan-2-yl)-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)C2c2ccco2)nc1C
InChIInChI=1S/C20H16N2O7S/c1-9-6-7-12(29-9)15(23)13-14(11-5-4-8-28-11)22(18(25)16(13)24)20-21-10(2)17(30-20)19(26)27-3/h4-8,14,24H,1-3H3
InChIKeyVEFORPUHRAKRTO-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.52
Rot. Bonds5

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

methyl 2-[2-(furan-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2918116) has the molecular formula C20H16N2O7S and a molecular weight of 428.42 g/mol. Its IUPAC name is methyl 2-[2-(furan-2-yl)-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-(furan-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2918116
Molecular FormulaC20H16N2O7S
Molecular Weight428.42 g/mol
Exact Mass428.07
IUPAC Namemethyl 2-[2-(furan-2-yl)-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)C2c2ccco2)nc1C
InChIInChI=1S/C20H16N2O7S/c1-9-6-7-12(29-9)15(23)13-14(11-5-4-8-28-11)22(18(25)16(13)24)20-21-10(2)17(30-20)19(26)27-3/h4-8,14,24H,1-3H3
InChIKeyVEFORPUHRAKRTO-UHFFFAOYSA-N
XLogP3.52
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(furan-2-yl)-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-(furan-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 2918116) is methyl 2-[2-(furan-2-yl)-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-(furan-2-yl)-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-(furan-2-yl)-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)C2c2ccco2)nc1C.
What is the InChIKey of methyl 2-[2-(furan-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VEFORPUHRAKRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7S/c1-9-6-7-12(29-9)15(23)13-14(11-5-4-8-28-11)22(18(25)16(13)24)20-21-10(2)17(30-20)19(26)27-3/h4-8,14,24H,1-3H3.
What are the key properties of methyl 2-[2-(furan-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[2-(furan-2-yl)-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 428.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(furan-2-yl)-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 2918116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).