(5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one

C28H27FN2O3S — CID 137118746

IUPAC(5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccccc3F)NC2=O)ccc1OCc1c(C)cc(C)cc1C
InChIInChI=1S/C28H27FN2O3S/c1-5-33-25-14-20(10-11-24(25)34-16-21-18(3)12-17(2)13-19(21)4)15-26-27(32)31-28(35-26)30-23-9-7-6-8-22(23)29/h6-15H,5,16H2,1-4H3,(H,30,31,32)/b26-15-
InChIKeyMTRYAPFZFFJUTR-YSMPRRRNSA-N
MW490.60 g/mol
LogP6.62
Rot. Bonds7

About (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137118746) has the molecular formula C28H27FN2O3S and a molecular weight of 490.60 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137118746
Molecular FormulaC28H27FN2O3S
Molecular Weight490.60 g/mol
Exact Mass490.17
IUPAC Name(5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccccc3F)NC2=O)ccc1OCc1c(C)cc(C)cc1C
InChIInChI=1S/C28H27FN2O3S/c1-5-33-25-14-20(10-11-24(25)34-16-21-18(3)12-17(2)13-19(21)4)15-26-27(32)31-28(35-26)30-23-9-7-6-8-22(23)29/h6-15H,5,16H2,1-4H3,(H,30,31,32)/b26-15-
InChIKeyMTRYAPFZFFJUTR-YSMPRRRNSA-N
XLogP6.62
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.62
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)-2-(4-chloro-2-methylphenyl)imino-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137173852
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137118946
5-[(3,4-dimethoxyphenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135486797
ethyl [4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] carbonate
CID 137140510
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844371
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137140208
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135844294
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
(5Z)-2-(4-chlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137074623
(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118123
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 135464748

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 137118746) is (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccccc3F)NC2=O)ccc1OCc1c(C)cc(C)cc1C.
What is the InChIKey of (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is MTRYAPFZFFJUTR-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H27FN2O3S/c1-5-33-25-14-20(10-11-24(25)34-16-21-18(3)12-17(2)13-19(21)4)15-26-27(32)31-28(35-26)30-23-9-7-6-8-22(23)29/h6-15H,5,16H2,1-4H3,(H,30,31,32)/b26-15-.
What are the key properties of (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 490.60 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).