(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione

C12H9NO3S — CID 11557830

IUPAC(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc3c(c2)CCO3)S1
InChIInChI=1S/C12H9NO3S/c14-11-10(17-12(15)13-11)6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5-6H,3-4H2,(H,13,14,15)/b10-6+
InChIKeyIVEFTHZHRMYYFV-UXBLZVDNSA-N
MW247.27 g/mol
LogP1.95
Rot. Bonds1

About (5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 11557830) has the molecular formula C12H9NO3S and a molecular weight of 247.27 g/mol. Its IUPAC name is (5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID11557830
Molecular FormulaC12H9NO3S
Molecular Weight247.27 g/mol
Exact Mass247.03
IUPAC Name(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc3c(c2)CCO3)S1
InChIInChI=1S/C12H9NO3S/c14-11-10(17-12(15)13-11)6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5-6H,3-4H2,(H,13,14,15)/b10-6+
InChIKeyIVEFTHZHRMYYFV-UXBLZVDNSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 11557830) is (5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc3c(c2)CCO3)S1.
What is the InChIKey of (5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is IVEFTHZHRMYYFV-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-11-10(17-12(15)13-11)6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5-6H,3-4H2,(H,13,14,15)/b10-6+.
What are the key properties of (5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 247.27 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11557830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).