(5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C9H6N2OS2 — CID 1241135

IUPAC(5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccccn1
InChIInChI=1S/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-3-1-2-4-10-6/h1-5H,(H,11,12,13)/b7-5-
InChIKeyQUNOTGGCROUUQP-ALCCZGGFSA-N
MW222.29 g/mol
LogP1.57
Rot. Bonds1

About (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1241135) has the molecular formula C9H6N2OS2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1241135
Molecular FormulaC9H6N2OS2
Molecular Weight222.29 g/mol
Exact Mass221.99
IUPAC Name(5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccccn1
InChIInChI=1S/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-3-1-2-4-10-6/h1-5H,(H,11,12,13)/b7-5-
InChIKeyQUNOTGGCROUUQP-ALCCZGGFSA-N
XLogP1.57
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.57
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 (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1241135) is (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccccn1.
What is the InChIKey of (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QUNOTGGCROUUQP-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-3-1-2-4-10-6/h1-5H,(H,11,12,13)/b7-5-.
What are the key properties of (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 222.29 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1241135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).