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

C9H12N2OS2 — CID 3056899

IUPAC(5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/N1CCCCC1
InChIInChI=1S/C9H12N2OS2/c12-8-7(14-9(13)10-8)6-11-4-2-1-3-5-11/h6H,1-5H2,(H,10,12,13)/b7-6+
InChIKeyWBEZSHQFKUGFMW-VOTSOKGWSA-N
MW228.34 g/mol
LogP1.46
Rot. Bonds1

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

(5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3056899) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3056899
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name(5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/N1CCCCC1
InChIInChI=1S/C9H12N2OS2/c12-8-7(14-9(13)10-8)6-11-4-2-1-3-5-11/h6H,1-5H2,(H,10,12,13)/b7-6+
InChIKeyWBEZSHQFKUGFMW-VOTSOKGWSA-N
XLogP1.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.46
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-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3056899) is (5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/N1CCCCC1.
What is the InChIKey of (5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WBEZSHQFKUGFMW-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H12N2OS2/c12-8-7(14-9(13)10-8)6-11-4-2-1-3-5-11/h6H,1-5H2,(H,10,12,13)/b7-6+.
What are the key properties of (5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 228.34 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3056899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).