(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one

C18H14I2N2O2S — CID 137089498

IUPAC(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(O)c(I)c3)S2)c(C)c1
InChIInChI=1S/C18H14I2N2O2S/c1-9-3-4-14(10(2)5-9)21-18-22-17(24)15(25-18)8-11-6-12(19)16(23)13(20)7-11/h3-8,23H,1-2H3,(H,21,22,24)/b15-8+
InChIKeyLZRSMZVYNJEYIC-OVCLIPMQSA-N
MW576.20 g/mol
LogP5.11
Rot. Bonds2

About (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137089498) has the molecular formula C18H14I2N2O2S and a molecular weight of 576.20 g/mol. Its IUPAC name is (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137089498
Molecular FormulaC18H14I2N2O2S
Molecular Weight576.20 g/mol
Exact Mass575.89
IUPAC Name(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(O)c(I)c3)S2)c(C)c1
InChIInChI=1S/C18H14I2N2O2S/c1-9-3-4-14(10(2)5-9)21-18-22-17(24)15(25-18)8-11-6-12(19)16(23)13(20)7-11/h3-8,23H,1-2H3,(H,21,22,24)/b15-8+
InChIKeyLZRSMZVYNJEYIC-OVCLIPMQSA-N
XLogP5.11
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.20
LogP ≤ 55.11
H-Bond Donors ≤ 52
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

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118906
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089499
(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172125
(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089519
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137080163
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137045260
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137050256
3-[4-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948095
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137122074
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628212

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137089498) is (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(O)c(I)c3)S2)c(C)c1.
What is the InChIKey of (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is LZRSMZVYNJEYIC-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H14I2N2O2S/c1-9-3-4-14(10(2)5-9)21-18-22-17(24)15(25-18)8-11-6-12(19)16(23)13(20)7-11/h3-8,23H,1-2H3,(H,21,22,24)/b15-8+.
What are the key properties of (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 576.20 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137089498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).