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

C24H17F3N2O5S — CID 10239200

IUPAC(5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1(C)COc2c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OC(F)(F)F)cc(-c3ncco3)cc21
InChIInChI=1S/C24H17F3N2O5S/c1-23(2)11-33-19-15(9-13(10-16(19)23)21-28-5-6-32-21)14-7-12(3-4-17(14)34-24(25,26)27)8-18-20(30)29-22(31)35-18/h3-10H,11H2,1-2H3,(H,29,30,31)/b18-8-
InChIKeyIIABODSWSJVMPL-LSCVHKIXSA-N
MW502.47 g/mol
LogP5.90
Rot. Bonds4

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

(5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10239200) has the molecular formula C24H17F3N2O5S and a molecular weight of 502.47 g/mol. Its IUPAC name is (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10239200
Molecular FormulaC24H17F3N2O5S
Molecular Weight502.47 g/mol
Exact Mass502.08
IUPAC Name(5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1(C)COc2c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OC(F)(F)F)cc(-c3ncco3)cc21
InChIInChI=1S/C24H17F3N2O5S/c1-23(2)11-33-19-15(9-13(10-16(19)23)21-28-5-6-32-21)14-7-12(3-4-17(14)34-24(25,26)27)8-18-20(30)29-22(31)35-18/h3-10H,11H2,1-2H3,(H,29,30,31)/b18-8-
InChIKeyIIABODSWSJVMPL-LSCVHKIXSA-N
XLogP5.90
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 55.90
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 (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10239200) is (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC1(C)COc2c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OC(F)(F)F)cc(-c3ncco3)cc21.
What is the InChIKey of (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IIABODSWSJVMPL-LSCVHKIXSA-N. The full InChI is InChI=1S/C24H17F3N2O5S/c1-23(2)11-33-19-15(9-13(10-16(19)23)21-28-5-6-32-21)14-7-12(3-4-17(14)34-24(25,26)27)8-18-20(30)29-22(31)35-18/h3-10H,11H2,1-2H3,(H,29,30,31)/b18-8-.
What are the key properties of (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 502.47 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[3,3-dimethyl-5-(1,3-oxazol-2-yl)-2H-1-benzofuran-7-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10239200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).