(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

C18H11I2NO4S — CID 126233370

IUPAC(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)c1ccccc1
InChIInChI=1S/C18H11I2NO4S/c19-12-6-10(7-13(20)16(12)23)8-15-17(24)21(18(25)26-15)9-14(22)11-4-2-1-3-5-11/h1-8,23H,9H2/b15-8+
InChIKeySZEGSFLDTRTHSP-OVCLIPMQSA-N
MW591.16 g/mol
LogP4.52
Rot. Bonds4

About (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 126233370) has the molecular formula C18H11I2NO4S and a molecular weight of 591.16 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
PubChem CID126233370
Molecular FormulaC18H11I2NO4S
Molecular Weight591.16 g/mol
Exact Mass590.85
IUPAC Name(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)c1ccccc1
InChIInChI=1S/C18H11I2NO4S/c19-12-6-10(7-13(20)16(12)23)8-15-17(24)21(18(25)26-15)9-14(22)11-4-2-1-3-5-11/h1-8,23H,9H2/b15-8+
InChIKeySZEGSFLDTRTHSP-OVCLIPMQSA-N
XLogP4.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.16
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 1334389
(5E)-5-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230258
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 2910981
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
ethyl 2-[4-[(E)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126225883
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
2-[(5E)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665882
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126228796
(5E)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10071546
3-phenacyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4005889
(5E)-5-[(3-fluorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10251395

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 126233370) is (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O)c1ccccc1.
What is the InChIKey of (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The InChIKey is SZEGSFLDTRTHSP-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H11I2NO4S/c19-12-6-10(7-13(20)16(12)23)8-15-17(24)21(18(25)26-15)9-14(22)11-4-2-1-3-5-11/h1-8,23H,9H2/b15-8+.
What are the key properties of (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 591.16 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126233370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).