2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C24H18ClFN2O2S — CID 135486880

IUPAC2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(COc2ccc(C=C3S/C(=N\c4ccc(F)c(Cl)c4)NC3=O)cc2)cc1
InChIInChI=1S/C24H18ClFN2O2S/c1-15-2-4-17(5-3-15)14-30-19-9-6-16(7-10-19)12-22-23(29)28-24(31-22)27-18-8-11-21(26)20(25)13-18/h2-13H,14H2,1H3,(H,27,28,29)
InChIKeyJYNBBCXWZAJHHN-UHFFFAOYSA-N
MW452.94 g/mol
LogP6.26
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135486880) has the molecular formula C24H18ClFN2O2S and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135486880
Molecular FormulaC24H18ClFN2O2S
Molecular Weight452.94 g/mol
Exact Mass452.08
IUPAC Name2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(COc2ccc(C=C3S/C(=N\c4ccc(F)c(Cl)c4)NC3=O)cc2)cc1
InChIInChI=1S/C24H18ClFN2O2S/c1-15-2-4-17(5-3-15)14-30-19-9-6-16(7-10-19)12-22-23(29)28-24(31-22)27-18-8-11-21(26)20(25)13-18/h2-13H,14H2,1H3,(H,27,28,29)
InChIKeyJYNBBCXWZAJHHN-UHFFFAOYSA-N
XLogP6.26
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-methylphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135721457
(5Z)-2-(4-hydroxyphenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135563045
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162399
(5Z)-2-(3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137120643
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135486924
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139523
(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137122879
(5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070240
(5Z)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135592707
N-[4-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135507829
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
(5Z)-2-(4-ethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020557

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 135486880) is 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(COc2ccc(C=C3S/C(=N\c4ccc(F)c(Cl)c4)NC3=O)cc2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JYNBBCXWZAJHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O2S/c1-15-2-4-17(5-3-15)14-30-19-9-6-16(7-10-19)12-22-23(29)28-24(31-22)27-18-8-11-21(26)20(25)13-18/h2-13H,14H2,1H3,(H,27,28,29).
What are the key properties of 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?
2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 452.94 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)imino-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).