5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H11NO2S2 — CID 2859659

IUPAC5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C12H11NO2S2/c1-2-15-9-6-4-3-5-8(9)7-10-11(14)13-12(16)17-10/h3-7H,2H2,1H3,(H,13,14,16)
InChIKeyMDPKQOLAHHBQSR-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.57
Rot. Bonds3

About 5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2859659) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2859659
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccccc1C=C1SC(=S)NC1=O
InChIInChI=1S/C12H11NO2S2/c1-2-15-9-6-4-3-5-8(9)7-10-11(14)13-12(16)17-10/h3-7H,2H2,1H3,(H,13,14,16)
InChIKeyMDPKQOLAHHBQSR-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2859659) is 5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccccc1C=C1SC(=S)NC1=O.
What is the InChIKey of 5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MDPKQOLAHHBQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c1-2-15-9-6-4-3-5-8(9)7-10-11(14)13-12(16)17-10/h3-7H,2H2,1H3,(H,13,14,16).
What are the key properties of 5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 265.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2859659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).