5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde

C30H35NO11S — CID 159832049

IUPAC5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde
SMILESCCOC(=O)C1CSC(c2ccc(CO)o2)N1.CCc1ccc(C=O)o1.Cc1ccc(C=O)o1.O=Cc1ccc(CO)o1
InChIInChI=1S/C11H15NO4S.C7H8O2.C6H6O3.C6H6O2/c1-2-15-11(14)8-6-17-10(12-8)9-4-3-7(5-13)16-9;1-2-6-3-4-7(5-8)9-6;7-3-5-1-2-6(4-8)9-5;1-5-2-3-6(4-7)8-5/h3-4,8,10,12-13H,2,5-6H2,1H3;3-5H,2H2,1H3;1-3,8H,4H2;2-4H,1H3
InChIKeyNNOSYFXDUVVKFO-UHFFFAOYSA-N
MW617.67 g/mol
LogP4.68
Rot. Bonds9

About 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde

5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde (PubChem CID 159832049) has the molecular formula C30H35NO11S and a molecular weight of 617.67 g/mol. Its IUPAC name is 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde
PubChem CID159832049
Molecular FormulaC30H35NO11S
Molecular Weight617.67 g/mol
Exact Mass617.19
IUPAC Name5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde
SMILESCCOC(=O)C1CSC(c2ccc(CO)o2)N1.CCc1ccc(C=O)o1.Cc1ccc(C=O)o1.O=Cc1ccc(CO)o1
InChIInChI=1S/C11H15NO4S.C7H8O2.C6H6O3.C6H6O2/c1-2-15-11(14)8-6-17-10(12-8)9-4-3-7(5-13)16-9;1-2-6-3-4-7(5-8)9-6;7-3-5-1-2-6(4-8)9-5;1-5-2-3-6(4-7)8-5/h3-4,8,10,12-13H,2,5-6H2,1H3;3-5H,2H2,1H3;1-3,8H,4H2;2-4H,1H3
InChIKeyNNOSYFXDUVVKFO-UHFFFAOYSA-N
XLogP4.68
TPSA182.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde?
The IUPAC name of 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde (CID 159832049) is 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde.
What is the SMILES notation for 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde?
The canonical SMILES for 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde is CCOC(=O)C1CSC(c2ccc(CO)o2)N1.CCc1ccc(C=O)o1.Cc1ccc(C=O)o1.O=Cc1ccc(CO)o1.
What is the InChIKey of 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde?
The InChIKey is NNOSYFXDUVVKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S.C7H8O2.C6H6O3.C6H6O2/c1-2-15-11(14)8-6-17-10(12-8)9-4-3-7(5-13)16-9;1-2-6-3-4-7(5-8)9-6;7-3-5-1-2-6(4-8)9-5;1-5-2-3-6(4-7)8-5/h3-4,8,10,12-13H,2,5-6H2,1H3;3-5H,2H2,1H3;1-3,8H,4H2;2-4H,1H3.
What are the key properties of 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde?
5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde has a molecular weight of 617.67 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylfuran-2-carbaldehyde;ethyl 2-[5-(hydroxymethyl)furan-2-yl]-1,3-thiazolidine-4-carboxylate;5-(hydroxymethyl)furan-2-carbaldehyde;5-methylfuran-2-carbaldehyde is sourced from PubChem (CID 159832049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).