5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C11H5NO3S2 — CID 3490286

IUPAC5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=C1OC(=O)c2ccccc21
InChIInChI=1S/C11H5NO3S2/c13-9-8(17-11(16)12-9)7-5-3-1-2-4-6(5)10(14)15-7/h1-4H,(H,12,13,16)
InChIKeyLAQOKZNZHGASRM-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.67
Rot. Bonds

About 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3490286) has the molecular formula C11H5NO3S2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3490286
Molecular FormulaC11H5NO3S2
Molecular Weight263.30 g/mol
Exact Mass262.97
IUPAC Name5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=C1OC(=O)c2ccccc21
InChIInChI=1S/C11H5NO3S2/c13-9-8(17-11(16)12-9)7-5-3-1-2-4-6(5)10(14)15-7/h1-4H,(H,12,13,16)
InChIKeyLAQOKZNZHGASRM-UHFFFAOYSA-N
XLogP1.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3490286) is 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=C1OC(=O)c2ccccc21.
What is the InChIKey of 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LAQOKZNZHGASRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5NO3S2/c13-9-8(17-11(16)12-9)7-5-3-1-2-4-6(5)10(14)15-7/h1-4H,(H,12,13,16).
What are the key properties of 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 263.30 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-2-benzofuran-1-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3490286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).