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

C10H8N2OS2 — CID 1269455

IUPAC(5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIInChI=1S/C10H8N2OS2/c11-12-9(13)8(15-10(12)14)6-7-4-2-1-3-5-7/h1-6H,11H2/b8-6+
InChIKeyRADJDINPADSTBJ-SOFGYWHQSA-N
MW236.32 g/mol
LogP1.76
Rot. Bonds1

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

(5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1269455) has the molecular formula C10H8N2OS2 and a molecular weight of 236.32 g/mol. Its IUPAC name is (5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1269455
Molecular FormulaC10H8N2OS2
Molecular Weight236.32 g/mol
Exact Mass236.01
IUPAC Name(5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNN1C(=O)/C(=C\c2ccccc2)SC1=S
InChIInChI=1S/C10H8N2OS2/c11-12-9(13)8(15-10(12)14)6-7-4-2-1-3-5-7/h1-6H,11H2/b8-6+
InChIKeyRADJDINPADSTBJ-SOFGYWHQSA-N
XLogP1.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1269455) is (5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one is NN1C(=O)/C(=C\c2ccccc2)SC1=S.
What is the InChIKey of (5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RADJDINPADSTBJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H8N2OS2/c11-12-9(13)8(15-10(12)14)6-7-4-2-1-3-5-7/h1-6H,11H2/b8-6+.
What are the key properties of (5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 236.32 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1269455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).