(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H18FNO3S — CID 126080571

IUPAC(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O
InChIInChI=1S/C23H18FNO3S/c1-2-25-22(26)21(29-23(25)27)13-19-18-6-4-3-5-16(18)9-12-20(19)28-14-15-7-10-17(24)11-8-15/h3-13H,2,14H2,1H3/b21-13+
InChIKeyKYJJDLCMGUZVCF-FYJGNVAPSA-N
MW407.47 g/mol
LogP5.61
Rot. Bonds5

About (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126080571) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126080571
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Name(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O
InChIInChI=1S/C23H18FNO3S/c1-2-25-22(26)21(29-23(25)27)13-19-18-6-4-3-5-16(18)9-12-20(19)28-14-15-7-10-17(24)11-8-15/h3-13H,2,14H2,1H3/b21-13+
InChIKeyKYJJDLCMGUZVCF-FYJGNVAPSA-N
XLogP5.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126071454
(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126243105
(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126071889
(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667595
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126139996
(5E)-3-[(3-methylphenyl)methyl]-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124665263
[(2R)-butan-2-yl] 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209408
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126080788
4-[[1-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 126138539
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3561617
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
CID 126259201
(5E)-5-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126235358

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126080571) is (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc23)C1=O.
What is the InChIKey of (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KYJJDLCMGUZVCF-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H18FNO3S/c1-2-25-22(26)21(29-23(25)27)13-19-18-6-4-3-5-16(18)9-12-20(19)28-14-15-7-10-17(24)11-8-15/h3-13H,2,14H2,1H3/b21-13+.
What are the key properties of (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.47 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126080571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).