(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C21H19N3O7S — CID 124643272

IUPAC(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)o1
InChIInChI=1S/C21H19N3O7S/c1-30-17-10-13(24(28)29)4-6-15(17)16-7-5-14(31-16)11-18-20(26)23(21(27)32-18)12-19(25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12H2,1H3/b18-11+
InChIKeyNQXSTDARGQYKEP-WOJGMQOQSA-N
MW457.46 g/mol
LogP3.52
Rot. Bonds6

About (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124643272) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124643272
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)o1
InChIInChI=1S/C21H19N3O7S/c1-30-17-10-13(24(28)29)4-6-15(17)16-7-5-14(31-16)11-18-20(26)23(21(27)32-18)12-19(25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12H2,1H3/b18-11+
InChIKeyNQXSTDARGQYKEP-WOJGMQOQSA-N
XLogP3.52
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.52
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'}

Analyze (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147586
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665646
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665006
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664629
(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126135337
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663997
(5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6079167
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124663955
ethyl 2-[(5Z)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2287441
methyl 3-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126380423
(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126347256
methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 124643452

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)o1.
What is the InChIKey of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is NQXSTDARGQYKEP-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-30-17-10-13(24(28)29)4-6-15(17)16-7-5-14(31-16)11-18-20(26)23(21(27)32-18)12-19(25)22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12H2,1H3/b18-11+.
What are the key properties of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 457.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124643272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).