(5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C25H18FI3N2O2S — CID 126235299

IUPAC(5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(I)c(OCc3ccc(I)cc3)c(I)c2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C25H18FI3N2O2S/c1-2-31-24(32)22(34-25(31)30-19-9-5-17(26)6-10-19)13-16-11-20(28)23(21(29)12-16)33-14-15-3-7-18(27)8-4-15/h3-13H,2,14H2,1H3/b22-13+,30-25-
InChIKeyJXGIYWBPIOQYNG-NRHIICQGSA-N
MW810.21 g/mol
LogP7.84
Rot. Bonds6

About (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126235299) has the molecular formula C25H18FI3N2O2S and a molecular weight of 810.21 g/mol. Its IUPAC name is (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID126235299
Molecular FormulaC25H18FI3N2O2S
Molecular Weight810.21 g/mol
Exact Mass809.82
IUPAC Name(5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(I)c(OCc3ccc(I)cc3)c(I)c2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C25H18FI3N2O2S/c1-2-31-24(32)22(34-25(31)30-19-9-5-17(26)6-10-19)13-16-11-20(28)23(21(29)12-16)33-14-15-3-7-18(27)8-4-15/h3-13H,2,14H2,1H3/b22-13+,30-25-
InChIKeyJXGIYWBPIOQYNG-NRHIICQGSA-N
XLogP7.84
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.21
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126252067
4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766322
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126254940
(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126247737
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126080788
ethyl 2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 126250557
(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126258574
4-[[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765768
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126257564
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126247204
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126251412
(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126099268

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126235299) is (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(I)c(OCc3ccc(I)cc3)c(I)c2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is JXGIYWBPIOQYNG-NRHIICQGSA-N. The full InChI is InChI=1S/C25H18FI3N2O2S/c1-2-31-24(32)22(34-25(31)30-19-9-5-17(26)6-10-19)13-16-11-20(28)23(21(29)12-16)33-14-15-3-7-18(27)8-4-15/h3-13H,2,14H2,1H3/b22-13+,30-25-.
What are the key properties of (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 810.21 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126235299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).