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

C20H18INO4S — CID 2195851

IUPAC(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OC
InChIInChI=1S/C20H18INO4S/c1-3-26-16-10-14(9-15(21)18(16)25-2)11-17-19(23)22(20(24)27-17)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/b17-11+
InChIKeyALKBZJNFVDCMOO-GZTJUZNOSA-N
MW495.34 g/mol
LogP4.93
Rot. Bonds6

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

(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2195851) has the molecular formula C20H18INO4S and a molecular weight of 495.34 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2195851
Molecular FormulaC20H18INO4S
Molecular Weight495.34 g/mol
Exact Mass495.00
IUPAC Name(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OC
InChIInChI=1S/C20H18INO4S/c1-3-26-16-10-14(9-15(21)18(16)25-2)11-17-19(23)22(20(24)27-17)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/b17-11+
InChIKeyALKBZJNFVDCMOO-GZTJUZNOSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 54.93
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-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663010
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1229053
(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124662921
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126148133
(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6188254
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667568
2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144349
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668220
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126175686
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 124665427
methyl 2-[2-ethoxy-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
CID 124663842
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)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2195851) is (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OC.
What is the InChIKey of (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ALKBZJNFVDCMOO-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18INO4S/c1-3-26-16-10-14(9-15(21)18(16)25-2)11-17-19(23)22(20(24)27-17)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3/b17-11+.
What are the key properties of (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 495.34 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2195851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).