(5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C12H11NOS2 — CID 2244563

IUPAC(5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIInChI=1S/C12H11NOS2/c1-2-13-11(14)10(16-12(13)15)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyZQDPYAPUFMILTB-CSKARUKUSA-N
MW249.36 g/mol
LogP2.91
Rot. Bonds2

About (5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2244563) has the molecular formula C12H11NOS2 and a molecular weight of 249.36 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2244563
Molecular FormulaC12H11NOS2
Molecular Weight249.36 g/mol
Exact Mass249.03
IUPAC Name(5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIInChI=1S/C12H11NOS2/c1-2-13-11(14)10(16-12(13)15)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyZQDPYAPUFMILTB-CSKARUKUSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2244563) is (5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccccc2)SC1=S.
What is the InChIKey of (5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZQDPYAPUFMILTB-CSKARUKUSA-N. The full InChI is InChI=1S/C12H11NOS2/c1-2-13-11(14)10(16-12(13)15)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+.
What are the key properties of (5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 249.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2244563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).