(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H18ClFINO4S — CID 126219605

IUPAC(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H18ClFINO4S/c1-2-32-21-11-16(10-20(28)23(21)33-14-15-6-8-18(27)9-7-15)12-22-24(30)29(25(31)34-22)19-5-3-4-17(26)13-19/h3-13H,2,14H2,1H3/b22-12+
InChIKeyUDXVZNSZSNQMRA-WSDLNYQXSA-N
MW609.84 g/mol
LogP7.30
Rot. Bonds7

About (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126219605) has the molecular formula C25H18ClFINO4S and a molecular weight of 609.84 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126219605
Molecular FormulaC25H18ClFINO4S
Molecular Weight609.84 g/mol
Exact Mass608.97
IUPAC Name(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C25H18ClFINO4S/c1-2-32-21-11-16(10-20(28)23(21)33-14-15-6-8-18(27)9-7-15)12-22-24(30)29(25(31)34-22)19-5-3-4-17(26)13-19/h3-13H,2,14H2,1H3/b22-12+
InChIKeyUDXVZNSZSNQMRA-WSDLNYQXSA-N
XLogP7.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.84
LogP ≤ 57.30
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)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217197
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215547
(5E)-3-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126197502
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217573
(5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126219625
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126218912
(5Z)-3-(3-chlorophenyl)-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352665
4-[[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126223629
(5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352909
(5E)-3-(3-chlorophenyl)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126215691
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126219676
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244288

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126219605) is (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCc1ccc(F)cc1.
What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UDXVZNSZSNQMRA-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H18ClFINO4S/c1-2-32-21-11-16(10-20(28)23(21)33-14-15-6-8-18(27)9-7-15)12-22-24(30)29(25(31)34-22)19-5-3-4-17(26)13-19/h3-13H,2,14H2,1H3/b22-12+.
What are the key properties of (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 609.84 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126219605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).