(2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

C13H8ClN3OS2 — CID 135783300

IUPAC(2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2nccs2)S/C1=C/c1ccccc1Cl
InChIInChI=1S/C13H8ClN3OS2/c14-9-4-2-1-3-8(9)7-10-11(18)16-13(20-10)17-12-15-5-6-19-12/h1-7H,(H,15,16,17,18)/b10-7+
InChIKeyGVUBHGTVRUVUNG-JXMROGBWSA-N
MW321.81 g/mol
LogP3.69
Rot. Bonds2

About (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

(2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 135783300) has the molecular formula C13H8ClN3OS2 and a molecular weight of 321.81 g/mol. Its IUPAC name is (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
PubChem CID135783300
Molecular FormulaC13H8ClN3OS2
Molecular Weight321.81 g/mol
Exact Mass320.98
IUPAC Name(2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2nccs2)S/C1=C/c1ccccc1Cl
InChIInChI=1S/C13H8ClN3OS2/c14-9-4-2-1-3-8(9)7-10-11(18)16-13(20-10)17-12-15-5-6-19-12/h1-7H,(H,15,16,17,18)/b10-7+
InChIKeyGVUBHGTVRUVUNG-JXMROGBWSA-N
XLogP3.69
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 135783300) is (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is O=C1N/C(=N\c2nccs2)S/C1=C/c1ccccc1Cl.
What is the InChIKey of (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is GVUBHGTVRUVUNG-JXMROGBWSA-N. The full InChI is InChI=1S/C13H8ClN3OS2/c14-9-4-2-1-3-8(9)7-10-11(18)16-13(20-10)17-12-15-5-6-19-12/h1-7H,(H,15,16,17,18)/b10-7+.
What are the key properties of (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
(2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 321.81 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-[(2-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135783300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).