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

C9H6N2OS2 — CID 1381461

IUPAC(5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccncc1
InChIInChI=1S/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-5H,(H,11,12,13)/b7-5-
InChIKeyKNTSNHQKRQFSSZ-ALCCZGGFSA-N
MW222.29 g/mol
LogP1.57
Rot. Bonds1

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

(5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1381461) has the molecular formula C9H6N2OS2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1381461
Molecular FormulaC9H6N2OS2
Molecular Weight222.29 g/mol
Exact Mass221.99
IUPAC Name(5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccncc1
InChIInChI=1S/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-5H,(H,11,12,13)/b7-5-
InChIKeyKNTSNHQKRQFSSZ-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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Related Compounds

(Z)-5-(pyridin-2-ylmethylene)thiazolidine-2,4-dione
CID 1204987
(Z)-3-phenethyl-5-(pyridin-3-ylmethylene)-2-thioxothiazolidin-4-one
CID 2241090
4-(4-pyridyl)-3H-thiazole-2-thione
CID 22392870
ST085749
CID 317081
5-[(Z)-4-pyridinylmethylidene]-1,3-thiazolane-2,4-dione
CID 1398761
N-(4-Oxo-2-thioxo-3-thiazolidinyl)-4-pyridinecarboxamide
CID 202691
5-(2-Pyridylmethylene)rhodanine
CID 1241135
3-Allyl-4-amino-N-(3-pyridinylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 752648
(Z)-2-(piperidin-1-yl)-5-(pyridin-4-ylmethylene)thiazol-4(5H)-one
CID 725712
3-Benzyl-5-(4-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1940966
3-Morpholin-4-yl-5-(4-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 2029627
3-(2-Phenylethyl)-5-(2-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 2047913

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1381461) is (5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccncc1.
What is the InChIKey of (5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KNTSNHQKRQFSSZ-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-1-3-10-4-2-6/h1-5H,(H,11,12,13)/b7-5-.
What are the key properties of (5Z)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(pyridin-4-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-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1381461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).