3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H12F3N3O3S — CID 175684554

IUPAC3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(C(F)(F)F)cc2)C(=O)N1Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)14-8-6-12(7-9-14)10-15-18(27)26(19(28)30-15)11-16-24-17(25-29-16)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyZEJLSGPQXODLOK-UHFFFAOYSA-N
MW431.40 g/mol
LogP4.99
Rot. Bonds4

About 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 175684554) has the molecular formula C20H12F3N3O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID175684554
Molecular FormulaC20H12F3N3O3S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Name3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(C(F)(F)F)cc2)C(=O)N1Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)14-8-6-12(7-9-14)10-15-18(27)26(19(28)30-15)11-16-24-17(25-29-16)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyZEJLSGPQXODLOK-UHFFFAOYSA-N
XLogP4.99
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[(2-nitrophenyl)methylidene]-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 175684547
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
methyl 5-[[(5E)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6386687
N-methyl-2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 46251059
5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
3-benzyl-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1351149
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
(5Z)-5-[[4-(morpholine-4-carbonyl)phenyl]methylidene]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46074015
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
3-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73462941

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 175684554) is 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(C(F)(F)F)cc2)C(=O)N1Cc1nc(-c2ccccc2)no1.
What is the InChIKey of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZEJLSGPQXODLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3S/c21-20(22,23)14-8-6-12(7-9-14)10-15-18(27)26(19(28)30-15)11-16-24-17(25-29-16)13-4-2-1-3-5-13/h1-10H,11H2.
What are the key properties of 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.40 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 175684554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).