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

C22H15IN2O2S — CID 137063025

IUPAC(5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cccc(I)c2)S/C1=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H15IN2O2S/c23-16-7-5-8-17(14-16)24-22-25-21(26)20(28-22)13-15-6-4-11-19(12-15)27-18-9-2-1-3-10-18/h1-14H,(H,24,25,26)/b20-13+
InChIKeyKWPZRURGSIYYJI-DEDYPNTBSA-N
MW498.35 g/mol
LogP5.98
Rot. Bonds4

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

(5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137063025) has the molecular formula C22H15IN2O2S and a molecular weight of 498.35 g/mol. Its IUPAC name is (5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137063025
Molecular FormulaC22H15IN2O2S
Molecular Weight498.35 g/mol
Exact Mass497.99
IUPAC Name(5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cccc(I)c2)S/C1=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H15IN2O2S/c23-16-7-5-8-17(14-16)24-22-25-21(26)20(28-22)13-15-6-4-11-19(12-15)27-18-9-2-1-3-10-18/h1-14H,(H,24,25,26)/b20-13+
InChIKeyKWPZRURGSIYYJI-DEDYPNTBSA-N
XLogP5.98
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
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)-2-(4-fluorophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034519
(5Z)-2-(4-methylphenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063971
2-(3-iodophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 165344731
(5E)-2-(3-iodophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063185
(5E)-5-benzylidene-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063495
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137062783
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156
(5E)-2-(3-iodophenyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137063072
2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948159
[3-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 135456909
(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118120
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137063025) is (5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cccc(I)c2)S/C1=C/c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KWPZRURGSIYYJI-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H15IN2O2S/c23-16-7-5-8-17(14-16)24-22-25-21(26)20(28-22)13-15-6-4-11-19(12-15)27-18-9-2-1-3-10-18/h1-14H,(H,24,25,26)/b20-13+.
What are the key properties of (5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 498.35 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3-iodophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).