(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C20H18N2O6S — CID 126012432

IUPAC(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1O
InChIInChI=1S/C20H18N2O6S/c1-2-28-16-12-15(22(26)27)10-14(18(16)23)11-17-19(24)21(20(25)29-17)9-8-13-6-4-3-5-7-13/h3-7,10-12,23H,2,8-9H2,1H3/b17-11-
InChIKeyGMCZUPZLQQFTLK-BOPFTXTBSA-N
MW414.44 g/mol
LogP3.98
Rot. Bonds7

About (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126012432) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126012432
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1O
InChIInChI=1S/C20H18N2O6S/c1-2-28-16-12-15(22(26)27)10-14(18(16)23)11-17-19(24)21(20(25)29-17)9-8-13-6-4-3-5-7-13/h3-7,10-12,23H,2,8-9H2,1H3/b17-11-
InChIKeyGMCZUPZLQQFTLK-BOPFTXTBSA-N
XLogP3.98
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
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 (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-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

(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014799
2-ethoxy-4-nitro-6-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 2286262
propan-2-yl 2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641926
N-(2-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126238809
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126207781
3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2904640
(5E)-3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232045
(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2177639
(5E)-3-(2-cyclopentylethyl)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2176959
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126069943
(5Z)-3-(2-phenylethyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126014629
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126131817

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126012432) is (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c1O.
What is the InChIKey of (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is GMCZUPZLQQFTLK-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-2-28-16-12-15(22(26)27)10-14(18(16)23)11-17-19(24)21(20(25)29-17)9-8-13-6-4-3-5-7-13/h3-7,10-12,23H,2,8-9H2,1H3/b17-11-.
What are the key properties of (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 414.44 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126012432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).