(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

C21H20FIN2O3S — CID 124532179

IUPAC(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C21H20FIN2O3S/c1-4-27-17-10-13(11-18-20(26)25(3)21(24-2)29-18)9-16(23)19(17)28-12-14-7-5-6-8-15(14)22/h5-11H,4,12H2,1-3H3/b18-11-,24-21+
InChIKeyZWPSDBXRCDXRQI-USFSGSQCSA-N
MW526.37 g/mol
LogP4.94
Rot. Bonds6

About (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 124532179) has the molecular formula C21H20FIN2O3S and a molecular weight of 526.37 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
PubChem CID124532179
Molecular FormulaC21H20FIN2O3S
Molecular Weight526.37 g/mol
Exact Mass526.02
IUPAC Name(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C21H20FIN2O3S/c1-4-27-17-10-13(11-18-20(26)25(3)21(24-2)29-18)9-16(23)19(17)28-12-14-7-5-6-8-15(14)22/h5-11H,4,12H2,1-3H3/b18-11-,24-21+
InChIKeyZWPSDBXRCDXRQI-USFSGSQCSA-N
XLogP4.94
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126045927
ethyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017685
5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 73372397
5-[(4-ethoxy-3-iodophenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 4680697
ethyl 4-[[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6209168
2-[[2-ethoxy-4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 126235847
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640776
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
CID 137081160
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126024439
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126027202
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126211240
(5E)-5-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126218813

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (CID 124532179) is (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1OCc1ccccc1F.
What is the InChIKey of (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is ZWPSDBXRCDXRQI-USFSGSQCSA-N. The full InChI is InChI=1S/C21H20FIN2O3S/c1-4-27-17-10-13(11-18-20(26)25(3)21(24-2)29-18)9-16(23)19(17)28-12-14-7-5-6-8-15(14)22/h5-11H,4,12H2,1-3H3/b18-11-,24-21+.
What are the key properties of (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 526.37 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 124532179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).