(5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H13NOS3 — CID 2534668

IUPAC(5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(SC)cc2)SC1=S
InChIInChI=1S/C13H13NOS3/c1-3-14-12(15)11(18-13(14)16)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3/b11-8+
InChIKeyITIIYVOOEKPMRO-DHZHZOJOSA-N
MW295.45 g/mol
LogP3.63
Rot. Bonds3

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

(5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2534668) has the molecular formula C13H13NOS3 and a molecular weight of 295.45 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2534668
Molecular FormulaC13H13NOS3
Molecular Weight295.45 g/mol
Exact Mass295.02
IUPAC Name(5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccc(SC)cc2)SC1=S
InChIInChI=1S/C13H13NOS3/c1-3-14-12(15)11(18-13(14)16)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3/b11-8+
InChIKeyITIIYVOOEKPMRO-DHZHZOJOSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
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 (5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2534668) is (5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(SC)cc2)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ITIIYVOOEKPMRO-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13NOS3/c1-3-14-12(15)11(18-13(14)16)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3/b11-8+.
What are the key properties of (5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 295.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2534668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).