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

C17H12ClIN2O2S — CID 135781845

IUPAC(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(O)c(I)c2)S1
InChIInChI=1S/C17H12ClIN2O2S/c1-9-11(18)3-2-4-13(9)20-17-21-16(23)15(24-17)8-10-5-6-14(22)12(19)7-10/h2-8,22H,1H3,(H,20,21,23)/b15-8+
InChIKeyQYLYTSNGYLFYFH-OVCLIPMQSA-N
MW470.72 g/mol
LogP4.85
Rot. Bonds2

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

(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135781845) has the molecular formula C17H12ClIN2O2S and a molecular weight of 470.72 g/mol. Its IUPAC name is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135781845
Molecular FormulaC17H12ClIN2O2S
Molecular Weight470.72 g/mol
Exact Mass469.94
IUPAC Name(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(O)c(I)c2)S1
InChIInChI=1S/C17H12ClIN2O2S/c1-9-11(18)3-2-4-13(9)20-17-21-16(23)15(24-17)8-10-5-6-14(22)12(19)7-10/h2-8,22H,1H3,(H,20,21,23)/b15-8+
InChIKeyQYLYTSNGYLFYFH-OVCLIPMQSA-N
XLogP4.85
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.72
LogP ≤ 54.85
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-(2,3-dimethylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137050256
2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135452699
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448778
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448811
(5E)-2-(3-chloro-2-methylphenyl)imino-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 137022142
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135745028
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137077379
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137077171
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064619
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064687

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135781845) is (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C\c2ccc(O)c(I)c2)S1.
What is the InChIKey of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QYLYTSNGYLFYFH-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H12ClIN2O2S/c1-9-11(18)3-2-4-13(9)20-17-21-16(23)15(24-17)8-10-5-6-14(22)12(19)7-10/h2-8,22H,1H3,(H,20,21,23)/b15-8+.
What are the key properties of (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 470.72 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135781845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).