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

C22H18N2O6S — CID 2914169

IUPAC5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OCC
InChIInChI=1S/C22H18N2O6S/c1-3-10-30-18-9-8-15(12-19(18)29-4-2)13-20-21(25)23(22(26)31-20)14-16-6-5-7-17(11-16)24(27)28/h1,5-9,11-13H,4,10,14H2,2H3
InChIKeySLNVDVZUMZAHGB-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.24
Rot. Bonds8

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

5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2914169) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID2914169
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OCC
InChIInChI=1S/C22H18N2O6S/c1-3-10-30-18-9-8-15(12-19(18)29-4-2)13-20-21(25)23(22(26)31-20)14-16-6-5-7-17(11-16)24(27)28/h1,5-9,11-13H,4,10,14H2,2H3
InChIKeySLNVDVZUMZAHGB-UHFFFAOYSA-N
XLogP4.24
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-ethoxy-4-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 3822992
(5E)-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75124052
5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2914940
(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195740
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1499469
5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3922976
(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126053576
(5Z)-3-benzyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17132059
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6081144
(5E)-3-ethyl-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126071892
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382554
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382559

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2914169) is 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OCC.
What is the InChIKey of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SLNVDVZUMZAHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S/c1-3-10-30-18-9-8-15(12-19(18)29-4-2)13-20-21(25)23(22(26)31-20)14-16-6-5-7-17(11-16)24(27)28/h1,5-9,11-13H,4,10,14H2,2H3.
What are the key properties of 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2914169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).