(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C16H9NO4S2 — CID 57399612

IUPAC(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(-c3ccc4c(c3)COC4=O)s2)S1
InChIInChI=1S/C16H9NO4S2/c18-14-13(23-16(20)17-14)6-10-2-4-12(22-10)8-1-3-11-9(5-8)7-21-15(11)19/h1-6H,7H2,(H,17,18,20)/b13-6+
InChIKeyXUXRJYXQJSEUOO-AWNIVKPZSA-N
MW343.39 g/mol
LogP3.41
Rot. Bonds2

About (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 57399612) has the molecular formula C16H9NO4S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID57399612
Molecular FormulaC16H9NO4S2
Molecular Weight343.39 g/mol
Exact Mass343.00
IUPAC Name(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(-c3ccc4c(c3)COC4=O)s2)S1
InChIInChI=1S/C16H9NO4S2/c18-14-13(23-16(20)17-14)6-10-2-4-12(22-10)8-1-3-11-9(5-8)7-21-15(11)19/h1-6H,7H2,(H,17,18,20)/b13-6+
InChIKeyXUXRJYXQJSEUOO-AWNIVKPZSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 57399612) is (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(-c3ccc4c(c3)COC4=O)s2)S1.
What is the InChIKey of (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XUXRJYXQJSEUOO-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H9NO4S2/c18-14-13(23-16(20)17-14)6-10-2-4-12(22-10)8-1-3-11-9(5-8)7-21-15(11)19/h1-6H,7H2,(H,17,18,20)/b13-6+.
What are the key properties of (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 343.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57399612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).