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

C21H21FN2O4S — CID 99902037

IUPAC(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(CNc3cccc(F)c3)C2=O)cc1OCC
InChIInChI=1S/C21H21FN2O4S/c1-3-27-17-9-8-14(10-18(17)28-4-2)11-19-20(25)24(21(26)29-19)13-23-16-7-5-6-15(22)12-16/h5-12,23H,3-4,13H2,1-2H3/b19-11+
InChIKeyPSNCBICMSOXMNL-YBFXNURJSA-N
MW416.47 g/mol
LogP4.73
Rot. Bonds8

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

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 99902037) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID99902037
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(/C=C2/SC(=O)N(CNc3cccc(F)c3)C2=O)cc1OCC
InChIInChI=1S/C21H21FN2O4S/c1-3-27-17-9-8-14(10-18(17)28-4-2)11-19-20(25)24(21(26)29-19)13-23-16-7-5-6-15(22)12-16/h5-12,23H,3-4,13H2,1-2H3/b19-11+
InChIKeyPSNCBICMSOXMNL-YBFXNURJSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126243930
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
(5E)-5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5373294
5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 592348
(5Z)-5-[(3-fluorophenyl)methylidene]-3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5284909
4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126247123
(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1316339
(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105339
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126247561
2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 6072020
2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163876
methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 124664870

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 99902037) is (5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc(/C=C2/SC(=O)N(CNc3cccc(F)c3)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PSNCBICMSOXMNL-YBFXNURJSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-3-27-17-9-8-14(10-18(17)28-4-2)11-19-20(25)24(21(26)29-19)13-23-16-7-5-6-15(22)12-16/h5-12,23H,3-4,13H2,1-2H3/b19-11+.
What are the key properties of (5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 416.47 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 99902037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).