(5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H8N4OS2 — CID 152576692

IUPAC(5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccn(-c2ccccn2)n1
InChIInChI=1S/C12H8N4OS2/c17-11-9(19-12(18)14-11)7-8-4-6-16(15-8)10-3-1-2-5-13-10/h1-7H,(H,14,17,18)/b9-7-
InChIKeyYSPVLADFQCURFJ-CLFYSBASSA-N
MW288.36 g/mol
LogP1.76
Rot. Bonds2

About (5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 152576692) has the molecular formula C12H8N4OS2 and a molecular weight of 288.36 g/mol. Its IUPAC name is (5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID152576692
Molecular FormulaC12H8N4OS2
Molecular Weight288.36 g/mol
Exact Mass288.01
IUPAC Name(5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccn(-c2ccccn2)n1
InChIInChI=1S/C12H8N4OS2/c17-11-9(19-12(18)14-11)7-8-4-6-16(15-8)10-3-1-2-5-13-10/h1-7H,(H,14,17,18)/b9-7-
InChIKeyYSPVLADFQCURFJ-CLFYSBASSA-N
XLogP1.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 152576692) is (5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccn(-c2ccccn2)n1.
What is the InChIKey of (5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YSPVLADFQCURFJ-CLFYSBASSA-N. The full InChI is InChI=1S/C12H8N4OS2/c17-11-9(19-12(18)14-11)7-8-4-6-16(15-8)10-3-1-2-5-13-10/h1-7H,(H,14,17,18)/b9-7-.
What are the key properties of (5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 288.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-pyridin-2-ylpyrazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 152576692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).