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

C26H21ClINO4S — CID 126246576

IUPAC(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C26H21ClINO4S/c1-2-32-23-13-19(7-12-22(23)33-16-18-5-10-21(28)11-6-18)14-24-25(30)29(26(31)34-24)15-17-3-8-20(27)9-4-17/h3-14H,2,15-16H2,1H3/b24-14+
InChIKeyKEWFFCGWOHMZMU-ZVHZXABRSA-N
MW605.88 g/mol
LogP7.16
Rot. Bonds8

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126246576) has the molecular formula C26H21ClINO4S and a molecular weight of 605.88 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126246576
Molecular FormulaC26H21ClINO4S
Molecular Weight605.88 g/mol
Exact Mass604.99
IUPAC Name(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C26H21ClINO4S/c1-2-32-23-13-19(7-12-22(23)33-16-18-5-10-21(28)11-6-18)14-24-25(30)29(26(31)34-24)15-17-3-8-20(27)9-4-17/h3-14H,2,15-16H2,1H3/b24-14+
InChIKeyKEWFFCGWOHMZMU-ZVHZXABRSA-N
XLogP7.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.88
LogP ≤ 57.16
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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126236861
(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124642516
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126239568
3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3496747
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012095
[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] acetate
CID 124663714
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137299
methyl 2-[2-ethoxy-4-[(E)-[3-[(4-iodophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 124642537
(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126251281
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664609
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643425

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126246576) is (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(I)cc1.
What is the InChIKey of (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KEWFFCGWOHMZMU-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H21ClINO4S/c1-2-32-23-13-19(7-12-22(23)33-16-18-5-10-21(28)11-6-18)14-24-25(30)29(26(31)34-24)15-17-3-8-20(27)9-4-17/h3-14H,2,15-16H2,1H3/b24-14+.
What are the key properties of (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 605.88 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126246576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).