4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one

C25H28F3N3O3S — CID 137037768

IUPAC4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one
SMILESCCN(CC)CC/N=C1\NC(=O)SC1=Cc1ccc(OCc2ccc(C(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C25H28F3N3O3S/c1-4-31(5-2)13-12-29-23-22(35-24(32)30-23)15-18-8-11-20(21(14-18)33-3)34-16-17-6-9-19(10-7-17)25(26,27)28/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,29,30,32)
InChIKeyVSVWENSRRWYVMG-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.83
Rot. Bonds10

About 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one

4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one (PubChem CID 137037768) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one
PubChem CID137037768
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Name4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one
SMILESCCN(CC)CC/N=C1\NC(=O)SC1=Cc1ccc(OCc2ccc(C(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C25H28F3N3O3S/c1-4-31(5-2)13-12-29-23-22(35-24(32)30-23)15-18-8-11-20(21(14-18)33-3)34-16-17-6-9-19(10-7-17)25(26,27)28/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,29,30,32)
InChIKeyVSVWENSRRWYVMG-UHFFFAOYSA-N
XLogP5.83
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-[(4-methylimino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 137092047
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203822
(2Z)-2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126106860
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135599279
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
1-(4-ethoxy-3-methoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
CID 76854403
(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 16634004
(5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135733038
ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
CID 135711684
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135490696
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one?
The IUPAC name of 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one (CID 137037768) is 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one is CCN(CC)CC/N=C1\NC(=O)SC1=Cc1ccc(OCc2ccc(C(F)(F)F)cc2)c(OC)c1.
What is the InChIKey of 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one?
The InChIKey is VSVWENSRRWYVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-4-31(5-2)13-12-29-23-22(35-24(32)30-23)15-18-8-11-20(21(14-18)33-3)34-16-17-6-9-19(10-7-17)25(26,27)28/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,29,30,32).
What are the key properties of 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one?
4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one has a molecular weight of 507.58 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethylimino]-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 137037768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).