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

C13H8N4O3S2 — CID 135783303

IUPAC(2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2nccs2)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O3S2/c18-11-10(7-8-2-1-3-9(6-8)17(19)20)22-13(15-11)16-12-14-4-5-21-12/h1-7H,(H,14,15,16,18)/b10-7+
InChIKeyROICXAVNWHDJPT-JXMROGBWSA-N
MW332.37 g/mol
LogP2.94
Rot. Bonds3

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

(2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 135783303) has the molecular formula C13H8N4O3S2 and a molecular weight of 332.37 g/mol. Its IUPAC name is (2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
PubChem CID135783303
Molecular FormulaC13H8N4O3S2
Molecular Weight332.37 g/mol
Exact Mass332.00
IUPAC Name(2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2nccs2)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H8N4O3S2/c18-11-10(7-8-2-1-3-9(6-8)17(19)20)22-13(15-11)16-12-14-4-5-21-12/h1-7H,(H,14,15,16,18)/b10-7+
InChIKeyROICXAVNWHDJPT-JXMROGBWSA-N
XLogP2.94
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 135783303) is (2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is O=C1N/C(=N\c2nccs2)S/C1=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is ROICXAVNWHDJPT-JXMROGBWSA-N. The full InChI is InChI=1S/C13H8N4O3S2/c18-11-10(7-8-2-1-3-9(6-8)17(19)20)22-13(15-11)16-12-14-4-5-21-12/h1-7H,(H,14,15,16,18)/b10-7+.
What are the key properties of (2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
(2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 332.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-[(3-nitrophenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135783303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).