(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H14FI2NO3S — CID 126080788

IUPAC(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C1=O
InChIInChI=1S/C19H14FI2NO3S/c1-2-23-18(24)16(27-19(23)25)9-12-7-14(21)17(15(22)8-12)26-10-11-3-5-13(20)6-4-11/h3-9H,2,10H2,1H3/b16-9+
InChIKeyZIMPHMBSCRYLHQ-CXUHLZMHSA-N
MW609.20 g/mol
LogP5.67
Rot. Bonds5

About (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126080788) has the molecular formula C19H14FI2NO3S and a molecular weight of 609.20 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126080788
Molecular FormulaC19H14FI2NO3S
Molecular Weight609.20 g/mol
Exact Mass608.88
IUPAC Name(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C1=O
InChIInChI=1S/C19H14FI2NO3S/c1-2-23-18(24)16(27-19(23)25)9-12-7-14(21)17(15(22)8-12)26-10-11-3-5-13(20)6-4-11/h3-9H,2,10H2,1H3/b16-9+
InChIKeyZIMPHMBSCRYLHQ-CXUHLZMHSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.20
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-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-ethyl-1,3-thiazolidine-2,4-dione
CID 126071856
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663783
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126059717
(5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126235299
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126252067
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244288
4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766322
propan-2-yl 2-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642196
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126072376
(5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126110430
ethyl 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126056347

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126080788) is (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C1=O.
What is the InChIKey of (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZIMPHMBSCRYLHQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H14FI2NO3S/c1-2-23-18(24)16(27-19(23)25)9-12-7-14(21)17(15(22)8-12)26-10-11-3-5-13(20)6-4-11/h3-9H,2,10H2,1H3/b16-9+.
What are the key properties of (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 609.20 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126080788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).