methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate

C23H18F3NO6S — CID 58824803

IUPACmethyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(-c2cc(/C=C3\SC(=O)NC3=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C23H18F3NO6S/c1-22(2)10-32-18-14(8-12(9-15(18)22)20(29)31-3)13-6-11(4-5-16(13)33-23(24,25)26)7-17-19(28)27-21(30)34-17/h4-9H,10H2,1-3H3,(H,27,28,30)/b17-7-
InChIKeyUCFNUNDTGDWNKC-IDUWFGFVSA-N
MW493.46 g/mol
LogP5.03
Rot. Bonds4

About methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate

methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate (PubChem CID 58824803) has the molecular formula C23H18F3NO6S and a molecular weight of 493.46 g/mol. Its IUPAC name is methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate
PubChem CID58824803
Molecular FormulaC23H18F3NO6S
Molecular Weight493.46 g/mol
Exact Mass493.08
IUPAC Namemethyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(-c2cc(/C=C3\SC(=O)NC3=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C23H18F3NO6S/c1-22(2)10-32-18-14(8-12(9-15(18)22)20(29)31-3)13-6-11(4-5-16(13)33-23(24,25)26)7-17-19(28)27-21(30)34-17/h4-9H,10H2,1-3H3,(H,27,28,30)/b17-7-
InChIKeyUCFNUNDTGDWNKC-IDUWFGFVSA-N
XLogP5.03
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate with MolForge

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Related Compounds

(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
(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
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
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
(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
3-[5-(hydroxymethyl)-3,3-dimethyl-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)benzaldehyde
CID 18445409
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
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85330283

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate?
The IUPAC name of 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) is methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate is COC(=O)c1cc(-c2cc(/C=C3\SC(=O)NC3=O)ccc2OC(F)(F)F)c2c(c1)C(C)(C)CO2.
What is the InChIKey of methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate?
The InChIKey is UCFNUNDTGDWNKC-IDUWFGFVSA-N. The full InChI is InChI=1S/C23H18F3NO6S/c1-22(2)10-32-18-14(8-12(9-15(18)22)20(29)31-3)13-6-11(4-5-16(13)33-23(24,25)26)7-17-19(28)27-21(30)34-17/h4-9H,10H2,1-3H3,(H,27,28,30)/b17-7-.
What are the key properties of methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate?
methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate has a molecular weight of 493.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethoxy)phenyl]-3,3-dimethyl-2H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 58824803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).