(5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H6Cl2N2OS2 — CID 134137350

IUPAC(5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc2cc(Cl)ccc2nc1Cl
InChIInChI=1S/C13H6Cl2N2OS2/c14-8-1-2-9-6(4-8)3-7(11(15)16-9)5-10-12(18)17-13(19)20-10/h1-5H,(H,17,18,19)/b10-5-
InChIKeyVLDOUJCYZGDBGY-YHYXMXQVSA-N
MW341.24 g/mol
LogP4.03
Rot. Bonds1

About (5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 134137350) has the molecular formula C13H6Cl2N2OS2 and a molecular weight of 341.24 g/mol. Its IUPAC name is (5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID134137350
Molecular FormulaC13H6Cl2N2OS2
Molecular Weight341.24 g/mol
Exact Mass339.93
IUPAC Name(5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc2cc(Cl)ccc2nc1Cl
InChIInChI=1S/C13H6Cl2N2OS2/c14-8-1-2-9-6(4-8)3-7(11(15)16-9)5-10-12(18)17-13(19)20-10/h1-5H,(H,17,18,19)/b10-5-
InChIKeyVLDOUJCYZGDBGY-YHYXMXQVSA-N
XLogP4.03
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 134137350) is (5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cc2cc(Cl)ccc2nc1Cl.
What is the InChIKey of (5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VLDOUJCYZGDBGY-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H6Cl2N2OS2/c14-8-1-2-9-6(4-8)3-7(11(15)16-9)5-10-12(18)17-13(19)20-10/h1-5H,(H,17,18,19)/b10-5-.
What are the key properties of (5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 341.24 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,6-dichloroquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 134137350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).