5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

C16H9N3O2S2 — CID 91181442

IUPAC5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=C(c2ccsc2)c2ccc3ncncc3c2)S1
InChIInChI=1S/C16H9N3O2S2/c20-15-14(23-16(21)19-15)13(10-3-4-22-7-10)9-1-2-12-11(5-9)6-17-8-18-12/h1-8H,(H,19,20,21)
InChIKeyNBZOEUKJOBQUIS-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.43
Rot. Bonds2

About 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 91181442) has the molecular formula C16H9N3O2S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID91181442
Molecular FormulaC16H9N3O2S2
Molecular Weight339.40 g/mol
Exact Mass339.01
IUPAC Name5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=C(c2ccsc2)c2ccc3ncncc3c2)S1
InChIInChI=1S/C16H9N3O2S2/c20-15-14(23-16(21)19-15)13(10-3-4-22-7-10)9-1-2-12-11(5-9)6-17-8-18-12/h1-8H,(H,19,20,21)
InChIKeyNBZOEUKJOBQUIS-UHFFFAOYSA-N
XLogP3.43
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 91181442) is 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=C(c2ccsc2)c2ccc3ncncc3c2)S1.
What is the InChIKey of 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NBZOEUKJOBQUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2S2/c20-15-14(23-16(21)19-15)13(10-3-4-22-7-10)9-1-2-12-11(5-9)6-17-8-18-12/h1-8H,(H,19,20,21).
What are the key properties of 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 339.40 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 91181442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).