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

C19H16N2O5S — CID 4073795

IUPAC5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=C2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O5S/c1-2-26-16-9-5-13(6-10-16)11-17-18(22)20(19(23)27-17)12-14-3-7-15(8-4-14)21(24)25/h3-11H,2,12H2,1H3
InChIKeyBJKMGOHISYHCTI-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.23
Rot. Bonds6

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

5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4073795) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID4073795
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=C2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O5S/c1-2-26-16-9-5-13(6-10-16)11-17-18(22)20(19(23)27-17)12-14-3-7-15(8-4-14)21(24)25/h3-11H,2,12H2,1H3
InChIKeyBJKMGOHISYHCTI-UHFFFAOYSA-N
XLogP4.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.23
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4995756
5-[(4-ethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3584359
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124666128
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6346719
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641826
methyl 4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4184428
3-[(4-nitrophenyl)methyl]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 3951875
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641088
(5E)-3-[(2-chlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663176
(5E)-3-[(3-bromophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126180532
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668524
(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2720050

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4073795) is 5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc(C=C2SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BJKMGOHISYHCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-2-26-16-9-5-13(6-10-16)11-17-18(22)20(19(23)27-17)12-14-3-7-15(8-4-14)21(24)25/h3-11H,2,12H2,1H3.
What are the key properties of 5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 384.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4073795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).