3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

C17H14N2O5S — CID 58998555

IUPAC3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)OC1=S
InChIInChI=1S/C17H14N2O5S/c1-3-18-16(20)15(24-17(18)25)9-12-6-7-14(23-12)11-5-4-10(2)13(8-11)19(21)22/h4-9H,3H2,1-2H3
InChIKeyNJUULLOWAJFRMI-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.67
Rot. Bonds4

About 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 58998555) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID58998555
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)OC1=S
InChIInChI=1S/C17H14N2O5S/c1-3-18-16(20)15(24-17(18)25)9-12-6-7-14(23-12)11-5-4-10(2)13(8-11)19(21)22/h4-9H,3H2,1-2H3
InChIKeyNJUULLOWAJFRMI-UHFFFAOYSA-N
XLogP3.67
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 58998555) is 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is CCN1C(=O)C(=Cc2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)OC1=S.
What is the InChIKey of 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is NJUULLOWAJFRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-3-18-16(20)15(24-17(18)25)9-12-6-7-14(23-12)11-5-4-10(2)13(8-11)19(21)22/h4-9H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 358.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 58998555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).