(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C20H17N3O7S — CID 124663997

IUPAC(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O)N1CCOCC1
InChIInChI=1S/C20H17N3O7S/c24-18(21-6-8-29-9-7-21)12-22-19(25)17(31-20(22)26)11-15-4-5-16(30-15)13-2-1-3-14(10-13)23(27)28/h1-5,10-11H,6-9,12H2/b17-11+
InChIKeyOGVWSPKYXFKXEI-GZTJUZNOSA-N
MW443.44 g/mol
LogP2.75
Rot. Bonds5

About (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124663997) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID124663997
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Name(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O)N1CCOCC1
InChIInChI=1S/C20H17N3O7S/c24-18(21-6-8-29-9-7-21)12-22-19(25)17(31-20(22)26)11-15-4-5-16(30-15)13-2-1-3-14(10-13)23(27)28/h1-5,10-11H,6-9,12H2/b17-11+
InChIKeyOGVWSPKYXFKXEI-GZTJUZNOSA-N
XLogP2.75
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126346739
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124549110
N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126362994
[(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
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126015365
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643272
(5E)-3-[(3-nitrophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1316130
(5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126157805
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124663955
(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664033
(5E)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126355215
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664121

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124663997) is (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O)N1CCOCC1.
What is the InChIKey of (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OGVWSPKYXFKXEI-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17N3O7S/c24-18(21-6-8-29-9-7-21)12-22-19(25)17(31-20(22)26)11-15-4-5-16(30-15)13-2-1-3-14(10-13)23(27)28/h1-5,10-11H,6-9,12H2/b17-11+.
What are the key properties of (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 443.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124663997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).