4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione

C24H16N2O6S — CID 70383847

IUPAC4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESCOc1cc(C=C2NC(=O)SC2=O)cc2cc(C(=O)c3nc(-c4ccccc4)oc3C)oc12
InChIInChI=1S/C24H16N2O6S/c1-12-19(26-22(31-12)14-6-4-3-5-7-14)20(27)17-11-15-8-13(10-18(30-2)21(15)32-17)9-16-23(28)33-24(29)25-16/h3-11H,1-2H3,(H,25,29)
InChIKeyUHFQILCLVQEORH-UHFFFAOYSA-N
MW460.47 g/mol
LogP4.96
Rot. Bonds5

About 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione

4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione (PubChem CID 70383847) has the molecular formula C24H16N2O6S and a molecular weight of 460.47 g/mol. Its IUPAC name is 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione
PubChem CID70383847
Molecular FormulaC24H16N2O6S
Molecular Weight460.47 g/mol
Exact Mass460.07
IUPAC Name4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESCOc1cc(C=C2NC(=O)SC2=O)cc2cc(C(=O)c3nc(-c4ccccc4)oc3C)oc12
InChIInChI=1S/C24H16N2O6S/c1-12-19(26-22(31-12)14-6-4-3-5-7-14)20(27)17-11-15-8-13(10-18(30-2)21(15)32-17)9-16-23(28)33-24(29)25-16/h3-11H,1-2H3,(H,25,29)
InChIKeyUHFQILCLVQEORH-UHFFFAOYSA-N
XLogP4.96
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione (CID 70383847) is 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione is COc1cc(C=C2NC(=O)SC2=O)cc2cc(C(=O)c3nc(-c4ccccc4)oc3C)oc12.
What is the InChIKey of 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The InChIKey is UHFQILCLVQEORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6S/c1-12-19(26-22(31-12)14-6-4-3-5-7-14)20(27)17-11-15-8-13(10-18(30-2)21(15)32-17)9-16-23(28)33-24(29)25-16/h3-11H,1-2H3,(H,25,29).
What are the key properties of 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione?
4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione has a molecular weight of 460.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methoxy-2-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)-1-benzofuran-5-yl]methylidene]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 70383847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).