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

C21H18N2O7S — CID 3146524

IUPACethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C)o2)nc1C
InChIInChI=1S/C21H18N2O7S/c1-4-28-20(27)18-11(3)22-21(31-18)23-15(12-8-7-10(2)30-12)14(17(25)19(23)26)16(24)13-6-5-9-29-13/h5-9,15,25H,4H2,1-3H3
InChIKeyYJOSUQLKNFAYFW-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.91
Rot. Bonds6

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

ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3146524) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3146524
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Nameethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C)o2)nc1C
InChIInChI=1S/C21H18N2O7S/c1-4-28-20(27)18-11(3)22-21(31-18)23-15(12-8-7-10(2)30-12)14(17(25)19(23)26)16(24)13-6-5-9-29-13/h5-9,15,25H,4H2,1-3H3
InChIKeyYJOSUQLKNFAYFW-UHFFFAOYSA-N
XLogP3.91
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3146524) is ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C)o2)nc1C.
What is the InChIKey of ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YJOSUQLKNFAYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-4-28-20(27)18-11(3)22-21(31-18)23-15(12-8-7-10(2)30-12)14(17(25)19(23)26)16(24)13-6-5-9-29-13/h5-9,15,25H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 442.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3146524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).