(5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C23H20F3NO5S — CID 10217449

IUPAC(5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCc1cc(-c2cc(/C=C3/SC(=O)NC3=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C23H20F3NO5S/c1-22(2)11-31-19-15(7-13(10-30-3)8-16(19)22)14-6-12(4-5-17(14)32-23(24,25)26)9-18-20(28)27-21(29)33-18/h4-9H,10-11H2,1-3H3,(H,27,28,29)/b18-9+
InChIKeyBUCSWOOTHTYFNE-GIJQJNRQSA-N
MW479.48 g/mol
LogP5.39
Rot. Bonds5

About (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10217449) has the molecular formula C23H20F3NO5S and a molecular weight of 479.48 g/mol. Its IUPAC name is (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10217449
Molecular FormulaC23H20F3NO5S
Molecular Weight479.48 g/mol
Exact Mass479.10
IUPAC Name(5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCc1cc(-c2cc(/C=C3/SC(=O)NC3=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C23H20F3NO5S/c1-22(2)11-31-19-15(7-13(10-30-3)8-16(19)22)14-6-12(4-5-17(14)32-23(24,25)26)9-18-20(28)27-21(29)33-18/h4-9H,10-11H2,1-3H3,(H,27,28,29)/b18-9+
InChIKeyBUCSWOOTHTYFNE-GIJQJNRQSA-N
XLogP5.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
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

(5E)-5-[[3-[5-(2-hydroxyethoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10152437
methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 58824803
3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
CID 18445409
5-[[3-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85071073
(5Z)-5-[[3-[3,3-dimethyl-5-(1,2-oxazol-5-yl)-2H-1-benzofuran-7-yl]-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162579003
5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85075591
5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86590247
5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85330283
5-[[3-[8-(furan-2-yl)-3,5,5-trimethyl-6H-naphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 72614970
4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,5-dione
CID 66648552
7-[5-formyl-2-(trifluoromethoxy)phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide
CID 86588865
7-[2-(1,1-difluoroethoxy)-5-[(Z)-(2,4-dimethylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]-N,N,3,3-tetramethyl-2H-1-benzofuran-5-carboxamide
CID 142245145

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10217449) is (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COCc1cc(-c2cc(/C=C3/SC(=O)NC3=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2.
What is the InChIKey of (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BUCSWOOTHTYFNE-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H20F3NO5S/c1-22(2)11-31-19-15(7-13(10-30-3)8-16(19)22)14-6-12(4-5-17(14)32-23(24,25)26)9-18-20(28)27-21(29)33-18/h4-9H,10-11H2,1-3H3,(H,27,28,29)/b18-9+.
What are the key properties of (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 479.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[5-(methoxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10217449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).