(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

C25H19F3N2O5S — CID 162579003

IUPAC(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
SMILESCC1(C)COc2c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OCC(F)(F)F)cc(-c3ccno3)cc21
InChIInChI=1S/C25H19F3N2O5S/c1-24(2)11-34-21-16(9-14(10-17(21)24)18-5-6-29-35-18)15-7-13(8-20-22(31)30-23(32)36-20)3-4-19(15)33-12-25(26,27)28/h3-10H,11-12H2,1-2H3,(H,30,31,32)/b20-8-
InChIKeyJCBZBTFNDBNSSH-ZBKNUEDVSA-N
MW516.50 g/mol
LogP5.94
Rot. Bonds5

About (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

(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 (PubChem CID 162579003) has the molecular formula C25H19F3N2O5S and a molecular weight of 516.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162579003
Molecular FormulaC25H19F3N2O5S
Molecular Weight516.50 g/mol
Exact Mass516.10
IUPAC Name(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
SMILESCC1(C)COc2c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OCC(F)(F)F)cc(-c3ccno3)cc21
InChIInChI=1S/C25H19F3N2O5S/c1-24(2)11-34-21-16(9-14(10-17(21)24)18-5-6-29-35-18)15-7-13(8-20-22(31)30-23(32)36-20)3-4-19(15)33-12-25(26,27)28/h3-10H,11-12H2,1-2H3,(H,30,31,32)/b20-8-
InChIKeyJCBZBTFNDBNSSH-ZBKNUEDVSA-N
XLogP5.94
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 55.94
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-(1,2-oxazol-5-yl)-2H-1-benzofuran-7-yl]-4-(2,2,2-trifluoroethoxy)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-(1,2-oxazol-5-yl)-2H-1-benzofuran-7-yl]-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)COc2c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OCC(F)(F)F)cc(-c3ccno3)cc21.
What is the InChIKey of (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?
The InChIKey is JCBZBTFNDBNSSH-ZBKNUEDVSA-N. The full InChI is InChI=1S/C25H19F3N2O5S/c1-24(2)11-34-21-16(9-14(10-17(21)24)18-5-6-29-35-18)15-7-13(8-20-22(31)30-23(32)36-20)3-4-19(15)33-12-25(26,27)28/h3-10H,11-12H2,1-2H3,(H,30,31,32)/b20-8-.
What are the key properties of (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?
(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 has a molecular weight of 516.50 g/mol, XLogP of 5.94, 5 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-(1,2-oxazol-5-yl)-2H-1-benzofuran-7-yl]-4-(2,2,2-trifluoroethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162579003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).