(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H17FINO4S — CID 1229053

IUPAC(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OC
InChIInChI=1S/C20H17FINO4S/c1-3-27-16-9-13(8-15(22)18(16)26-2)10-17-19(24)23(20(25)28-17)11-12-4-6-14(21)7-5-12/h4-10H,3,11H2,1-2H3/b17-10+
InChIKeyMOZWNGTUMFTEEZ-LICLKQGHSA-N
MW513.33 g/mol
LogP5.07
Rot. Bonds6

About (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1229053) has the molecular formula C20H17FINO4S and a molecular weight of 513.33 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1229053
Molecular FormulaC20H17FINO4S
Molecular Weight513.33 g/mol
Exact Mass512.99
IUPAC Name(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OC
InChIInChI=1S/C20H17FINO4S/c1-3-27-16-9-13(8-15(22)18(16)26-2)10-17-19(24)23(20(25)28-17)11-12-4-6-14(21)7-5-12/h4-10H,3,11H2,1-2H3/b17-10+
InChIKeyMOZWNGTUMFTEEZ-LICLKQGHSA-N
XLogP5.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.33
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2195851
methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 124663842
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667568
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6188254
2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 1229534
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126148133
5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2900932
(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663010
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244288
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126100681
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663783
ethyl 2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126251122

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1229053) is (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OC.
What is the InChIKey of (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MOZWNGTUMFTEEZ-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17FINO4S/c1-3-27-16-9-13(8-15(22)18(16)26-2)10-17-19(24)23(20(25)28-17)11-12-4-6-14(21)7-5-12/h4-10H,3,11H2,1-2H3/b17-10+.
What are the key properties of (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 513.33 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1229053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).