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

C20H18N2O6S — CID 124641118

IUPAC(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cccc1OC
InChIInChI=1S/C20H18N2O6S/c1-3-28-18-14(5-4-6-16(18)27-2)11-17-19(23)21(20(24)29-17)12-13-7-9-15(10-8-13)22(25)26/h4-11H,3,12H2,1-2H3/b17-11+
InChIKeyOYKZMWVRRYNFDX-GZTJUZNOSA-N
MW414.44 g/mol
LogP4.24
Rot. Bonds7

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

(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124641118) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID124641118
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1c(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cccc1OC
InChIInChI=1S/C20H18N2O6S/c1-3-28-18-14(5-4-6-16(18)27-2)11-17-19(23)21(20(24)29-17)12-13-7-9-15(10-8-13)22(25)26/h4-11H,3,12H2,1-2H3/b17-11+
InChIKeyOYKZMWVRRYNFDX-GZTJUZNOSA-N
XLogP4.24
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.24
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'}

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Related Compounds

(2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126252382
(5E)-3-[(2-bromophenyl)methyl]-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667140
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4064359
(5Z)-3-benzyl-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347351
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641826
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668524
5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4073795
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3348833
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641088
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124640605
(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2720050
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641828

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124641118) is (5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1c(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cccc1OC.
What is the InChIKey of (5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OYKZMWVRRYNFDX-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-3-28-18-14(5-4-6-16(18)27-2)11-17-19(23)21(20(24)29-17)12-13-7-9-15(10-8-13)22(25)26/h4-11H,3,12H2,1-2H3/b17-11+.
What are the key properties of (5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124641118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).