(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C25H21FN2O2S — CID 126247204

IUPAC(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C25H21FN2O2S/c1-2-28-24(29)23(31-25(28)27-21-12-10-20(26)11-13-21)16-18-8-14-22(15-9-18)30-17-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3/b23-16+,27-25-
InChIKeyMWSRHXXMECKANX-YWQSIKCOSA-N
MW432.52 g/mol
LogP6.03
Rot. Bonds6

About (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126247204) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID126247204
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C25H21FN2O2S/c1-2-28-24(29)23(31-25(28)27-21-12-10-20(26)11-13-21)16-18-8-14-22(15-9-18)30-17-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3/b23-16+,27-25-
InChIKeyMWSRHXXMECKANX-YWQSIKCOSA-N
XLogP6.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126244976
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126252067
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126244957
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236725
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126240768
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126253124
(5E)-3-ethyl-5-[(3-iodo-4-phenylmethoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252065
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126240616
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126243533
(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126243105
(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9484476

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126247204) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MWSRHXXMECKANX-YWQSIKCOSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c1-2-28-24(29)23(31-25(28)27-21-12-10-20(26)11-13-21)16-18-8-14-22(15-9-18)30-17-19-6-4-3-5-7-19/h3-16H,2,17H2,1H3/b23-16+,27-25-.
What are the key properties of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 432.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126247204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).