(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C18H14I2N2O3S — CID 137050423

IUPAC(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OC)c(I)c3)S2)cc1
InChIInChI=1S/C18H14I2N2O3S/c1-24-12-5-3-11(4-6-12)21-18-22-17(23)15(26-18)9-10-7-13(19)16(25-2)14(20)8-10/h3-9H,1-2H3,(H,21,22,23)/b15-9+
InChIKeyJZXBCWUGRIDNAB-OQLLNIDSSA-N
MW592.20 g/mol
LogP4.80
Rot. Bonds4

About (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050423) has the molecular formula C18H14I2N2O3S and a molecular weight of 592.20 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137050423
Molecular FormulaC18H14I2N2O3S
Molecular Weight592.20 g/mol
Exact Mass591.88
IUPAC Name(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OC)c(I)c3)S2)cc1
InChIInChI=1S/C18H14I2N2O3S/c1-24-12-5-3-11(4-6-12)21-18-22-17(23)15(26-18)9-10-7-13(19)16(25-2)14(20)8-10/h3-9H,1-2H3,(H,21,22,23)/b15-9+
InChIKeyJZXBCWUGRIDNAB-OQLLNIDSSA-N
XLogP4.80
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.20
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137081010
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020418
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137138132
(5Z)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137021167
(5Z)-2-(4-fluorophenyl)imino-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135589210
(5Z)-5-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069680
5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135445886
(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137166618
(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
2-(4-hydroxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447185
(5Z)-5-[(3-chlorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020566
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137050423) is (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OC)c(I)c3)S2)cc1.
What is the InChIKey of (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is JZXBCWUGRIDNAB-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14I2N2O3S/c1-24-12-5-3-11(4-6-12)21-18-22-17(23)15(26-18)9-10-7-13(19)16(25-2)14(20)8-10/h3-9H,1-2H3,(H,21,22,23)/b15-9+.
What are the key properties of (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 592.20 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).