5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione

C12H7NO4S — CID 91168004

IUPAC5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=COc2cc3ccccc3o2)S1
InChIInChI=1S/C12H7NO4S/c14-11-9(18-12(15)13-11)6-16-10-5-7-3-1-2-4-8(7)17-10/h1-6H,(H,13,14,15)
InChIKeyOBNDOTMFHUSFOI-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.64
Rot. Bonds2

About 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione

5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 91168004) has the molecular formula C12H7NO4S and a molecular weight of 261.26 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID91168004
Molecular FormulaC12H7NO4S
Molecular Weight261.26 g/mol
Exact Mass261.01
IUPAC Name5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=COc2cc3ccccc3o2)S1
InChIInChI=1S/C12H7NO4S/c14-11-9(18-12(15)13-11)6-16-10-5-7-3-1-2-4-8(7)17-10/h1-6H,(H,13,14,15)
InChIKeyOBNDOTMFHUSFOI-UHFFFAOYSA-N
XLogP2.64
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione (CID 91168004) is 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=COc2cc3ccccc3o2)S1.
What is the InChIKey of 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is OBNDOTMFHUSFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO4S/c14-11-9(18-12(15)13-11)6-16-10-5-7-3-1-2-4-8(7)17-10/h1-6H,(H,13,14,15).
What are the key properties of 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione?
5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 261.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yloxymethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 91168004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).