5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H11NO2S2 — CID 2853709

IUPAC5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(C(=O)c2ccccc2)SC1=S
InChIInChI=1S/C12H11NO2S2/c1-2-13-11(15)10(17-12(13)16)9(14)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3
InChIKeyJLLAFMARDKIODB-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.12
Rot. Bonds3

About 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2853709) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2853709
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(C(=O)c2ccccc2)SC1=S
InChIInChI=1S/C12H11NO2S2/c1-2-13-11(15)10(17-12(13)16)9(14)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3
InChIKeyJLLAFMARDKIODB-UHFFFAOYSA-N
XLogP2.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2853709) is 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(C(=O)c2ccccc2)SC1=S.
What is the InChIKey of 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JLLAFMARDKIODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c1-2-13-11(15)10(17-12(13)16)9(14)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3.
What are the key properties of 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 265.36 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2853709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).