5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C25H20ClFN2O3S — CID 135487034

IUPAC5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN2O3S/c1-2-31-22-13-17(5-12-21(22)32-15-16-3-6-18(26)7-4-16)14-23-24(30)29-25(33-23)28-20-10-8-19(27)9-11-20/h3-14H,2,15H2,1H3,(H,28,29,30)
InChIKeyNIVGQVXNSXJVNP-UHFFFAOYSA-N
MW482.96 g/mol
LogP6.35
Rot. Bonds7

About 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135487034) has the molecular formula C25H20ClFN2O3S and a molecular weight of 482.96 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135487034
Molecular FormulaC25H20ClFN2O3S
Molecular Weight482.96 g/mol
Exact Mass482.09
IUPAC Name5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClFN2O3S/c1-2-31-22-13-17(5-12-21(22)32-15-16-3-6-18(26)7-4-16)14-23-24(30)29-25(33-23)28-20-10-8-19(27)9-11-20/h3-14H,2,15H2,1H3,(H,28,29,30)
InChIKeyNIVGQVXNSXJVNP-UHFFFAOYSA-N
XLogP6.35
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135733044
(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137119009
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487031
(5Z)-2-(4-chlorophenyl)imino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137073615
4-[[2-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137034602
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844371
(5Z)-2-(4-chlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137074623
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162601
(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137025017
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135844350
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486973

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 135487034) is 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NIVGQVXNSXJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O3S/c1-2-31-22-13-17(5-12-21(22)32-15-16-3-6-18(26)7-4-16)14-23-24(30)29-25(33-23)28-20-10-8-19(27)9-11-20/h3-14H,2,15H2,1H3,(H,28,29,30).
What are the key properties of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 482.96 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).