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

C8H12N2OS2 — CID 54599145

IUPAC(5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(/C=C1/SC(=S)NC1=O)CC
InChIInChI=1S/C8H12N2OS2/c1-3-10(4-2)5-6-7(11)9-8(12)13-6/h5H,3-4H2,1-2H3,(H,9,11,12)/b6-5+
InChIKeyLHZQIMNHAAOMML-AATRIKPKSA-N
MW216.33 g/mol
LogP1.32
Rot. Bonds3

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

(5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 54599145) has the molecular formula C8H12N2OS2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID54599145
Molecular FormulaC8H12N2OS2
Molecular Weight216.33 g/mol
Exact Mass216.04
IUPAC Name(5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN(/C=C1/SC(=S)NC1=O)CC
InChIInChI=1S/C8H12N2OS2/c1-3-10(4-2)5-6-7(11)9-8(12)13-6/h5H,3-4H2,1-2H3,(H,9,11,12)/b6-5+
InChIKeyLHZQIMNHAAOMML-AATRIKPKSA-N
XLogP1.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.32
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 (5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 54599145) is (5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN(/C=C1/SC(=S)NC1=O)CC.
What is the InChIKey of (5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LHZQIMNHAAOMML-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12N2OS2/c1-3-10(4-2)5-6-7(11)9-8(12)13-6/h5H,3-4H2,1-2H3,(H,9,11,12)/b6-5+.
What are the key properties of (5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 216.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(diethylaminomethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 54599145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).