3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

C22H16N2O5S2 — CID 4283987

IUPAC3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCCOc1ccc(N2C(=O)SC(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=S)cc1
InChIInChI=1S/C22H16N2O5S2/c1-2-28-17-8-6-15(7-9-17)23-21(30)20(31-22(23)25)13-18-10-11-19(29-18)14-4-3-5-16(12-14)24(26)27/h3-13H,2H2,1H3
InChIKeyLKHKKSBYHKFEOZ-UHFFFAOYSA-N
MW452.51 g/mol
LogP6.30
Rot. Bonds6

About 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one

3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 4283987) has the molecular formula C22H16N2O5S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID4283987
Molecular FormulaC22H16N2O5S2
Molecular Weight452.51 g/mol
Exact Mass452.05
IUPAC Name3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCCOc1ccc(N2C(=O)SC(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=S)cc1
InChIInChI=1S/C22H16N2O5S2/c1-2-28-17-8-6-15(7-9-17)23-21(30)20(31-22(23)25)13-18-10-11-19(29-18)14-4-3-5-16(12-14)24(26)27/h3-13H,2H2,1H3
InChIKeyLKHKKSBYHKFEOZ-UHFFFAOYSA-N
XLogP6.30
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'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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Related Compounds

4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 18807238
(5Z)-3-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 6531346
(5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18837115
(5E)-3-(4-ethylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136450
(5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18807253
(5Z)-3-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6513133
(5E)-3-(4-acetylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136452
3-(4-chlorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922033
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126219998
3-(4-methylphenyl)-4-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-2-one
CID 3444102
(5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844530
3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117421

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 4283987) is 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is CCOc1ccc(N2C(=O)SC(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=S)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is LKHKKSBYHKFEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S2/c1-2-28-17-8-6-15(7-9-17)23-21(30)20(31-22(23)25)13-18-10-11-19(29-18)14-4-3-5-16(12-14)24(26)27/h3-13H,2H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 452.51 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 4283987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).