(5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H24FNO3S — CID 126138654

IUPAC(5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C24H24FNO3S/c25-21-12-5-4-10-19(21)16-29-20-11-6-9-18(13-20)14-22-23(27)26(24(28)30-22)15-17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8,15-16H2/b22-14+
InChIKeyZZYKPWNBXOGAAR-HYARGMPZSA-N
MW425.53 g/mol
LogP6.02
Rot. Bonds6

About (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126138654) has the molecular formula C24H24FNO3S and a molecular weight of 425.53 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126138654
Molecular FormulaC24H24FNO3S
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name(5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1CC1CCCCC1
InChIInChI=1S/C24H24FNO3S/c25-21-12-5-4-10-19(21)16-29-20-11-6-9-18(13-20)14-22-23(27)26(24(28)30-22)15-17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8,15-16H2/b22-14+
InChIKeyZZYKPWNBXOGAAR-HYARGMPZSA-N
XLogP6.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(cyclohexylmethyl)-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126140702
(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126209972
(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126024766
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124668050
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126152505
2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126280955
N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126359385
2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126379100
ethyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017368
methyl (2R)-2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126102789
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124668450
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126113520

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126138654) is (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)N1CC1CCCCC1.
What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZZYKPWNBXOGAAR-HYARGMPZSA-N. The full InChI is InChI=1S/C24H24FNO3S/c25-21-12-5-4-10-19(21)16-29-20-11-6-9-18(13-20)14-22-23(27)26(24(28)30-22)15-17-7-2-1-3-8-17/h4-6,9-14,17H,1-3,7-8,15-16H2/b22-14+.
What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 425.53 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(cyclohexylmethyl)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126138654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).