(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H20N2O6S — CID 2720050

IUPAC(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC
InChIInChI=1S/C21H20N2O6S/c1-3-10-29-17-9-6-15(11-18(17)28-2)12-19-20(24)22(21(25)30-19)13-14-4-7-16(8-5-14)23(26)27/h4-9,11-12H,3,10,13H2,1-2H3/b19-12+
InChIKeyOVIOFJSEGFBNDX-XDHOZWIPSA-N
MW428.47 g/mol
LogP4.63
Rot. Bonds8

About (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2720050) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID2720050
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC
InChIInChI=1S/C21H20N2O6S/c1-3-10-29-17-9-6-15(11-18(17)28-2)12-19-20(24)22(21(25)30-19)13-14-4-7-16(8-5-14)23(26)27/h4-9,11-12H,3,10,13H2,1-2H3/b19-12+
InChIKeyOVIOFJSEGFBNDX-XDHOZWIPSA-N
XLogP4.63
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124662890
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2720062
2-[2-methoxy-4-[(E)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 18773142
[2-methoxy-4-[(E)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 2720081
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 18773197
(5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663633
methyl 2-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124643105
5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3922976
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126349725
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4064359
5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4073795

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2720050) is (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OVIOFJSEGFBNDX-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-3-10-29-17-9-6-15(11-18(17)28-2)12-19-20(24)22(21(25)30-19)13-14-4-7-16(8-5-14)23(26)27/h4-9,11-12H,3,10,13H2,1-2H3/b19-12+.
What are the key properties of (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.47 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2720050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).