(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one

C17H11ClI2N2O2S — CID 137118906

IUPAC(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1
InChIInChI=1S/C17H11ClI2N2O2S/c1-8-4-10(18)2-3-13(8)21-17-22-16(24)14(25-17)7-9-5-11(19)15(23)12(20)6-9/h2-7,23H,1H3,(H,21,22,24)/b14-7-
InChIKeyJCQXQEVOKSKBHV-AUWJEWJLSA-N
MW596.62 g/mol
LogP5.45
Rot. Bonds2

About (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137118906) has the molecular formula C17H11ClI2N2O2S and a molecular weight of 596.62 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137118906
Molecular FormulaC17H11ClI2N2O2S
Molecular Weight596.62 g/mol
Exact Mass595.83
IUPAC Name(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1
InChIInChI=1S/C17H11ClI2N2O2S/c1-8-4-10(18)2-3-13(8)21-17-22-16(24)14(25-17)7-9-5-11(19)15(23)12(20)6-9/h2-7,23H,1H3,(H,21,22,24)/b14-7-
InChIKeyJCQXQEVOKSKBHV-AUWJEWJLSA-N
XLogP5.45
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 55.45
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

(5E)-2-(2,4-dimethylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137089498
2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 137118827
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137173737
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140517
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118957
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162315
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
CID 135675703
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089499
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162399
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137050256

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137118906) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(Cl)ccc1/N=C1\NC(=O)/C(=C/c2cc(I)c(O)c(I)c2)S1.
What is the InChIKey of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JCQXQEVOKSKBHV-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H11ClI2N2O2S/c1-8-4-10(18)2-3-13(8)21-17-22-16(24)14(25-17)7-9-5-11(19)15(23)12(20)6-9/h2-7,23H,1H3,(H,21,22,24)/b14-7-.
What are the key properties of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 596.62 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).