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

C22H20N2O7S — CID 126360769

IUPAC(5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c(OCC)c1
InChIInChI=1S/C22H20N2O7S/c1-3-30-17-10-7-15(19(12-17)31-4-2)11-20-21(26)23(22(27)32-20)13-18(25)14-5-8-16(9-6-14)24(28)29/h5-12H,3-4,13H2,1-2H3/b20-11+
InChIKeyCXWLWAVWAFULHC-RGVLZGJSSA-N
MW456.48 g/mol
LogP4.31
Rot. Bonds9

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

(5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126360769) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is (5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126360769
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Name(5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c(OCC)c1
InChIInChI=1S/C22H20N2O7S/c1-3-30-17-10-7-15(19(12-17)31-4-2)11-20-21(26)23(22(27)32-20)13-18(25)14-5-8-16(9-6-14)24(28)29/h5-12H,3-4,13H2,1-2H3/b20-11+
InChIKeyCXWLWAVWAFULHC-RGVLZGJSSA-N
XLogP4.31
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.31
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)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126280311
(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126349725
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126359318
2-[2-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126353856
(5Z)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126280243
(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126231225
(5Z)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126357346
2-[4-[(Z)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126357328
(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126344589
(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361803
(5E)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126277727
methyl 4-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126356262

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126360769) is (5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c(OCC)c1.
What is the InChIKey of (5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CXWLWAVWAFULHC-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-3-30-17-10-7-15(19(12-17)31-4-2)11-20-21(26)23(22(27)32-20)13-18(25)14-5-8-16(9-6-14)24(28)29/h5-12H,3-4,13H2,1-2H3/b20-11+.
What are the key properties of (5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 456.48 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,4-diethoxyphenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126360769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).