5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione

C12H7N3O2S — CID 141171084

IUPAC5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3ncncc3c2)S1
InChIInChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)4-7-1-2-9-8(3-7)5-13-6-14-9/h1-6H,(H,15,16,17)
InChIKeyBQJXCCCEFJIANG-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.95
Rot. Bonds1

About 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione

5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 141171084) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID141171084
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3ncncc3c2)S1
InChIInChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)4-7-1-2-9-8(3-7)5-13-6-14-9/h1-6H,(H,15,16,17)
InChIKeyBQJXCCCEFJIANG-UHFFFAOYSA-N
XLogP1.95
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819
5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 173069409
(5Z)-5-[(4-phenylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11616947
(5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 25212143
5-[[4-(furan-2-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74430618
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
5-[quinazolin-6-yl(thiophen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 91181442
(5Z)-5-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90467243
(5E)-2-imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 168510639
2-[(3,5-dichloro-4-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136649408
(NE)-N-(quinazolin-6-ylmethylidene)hydroxylamine
CID 119083203
(5Z)-5-[[4-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90465903

Frequently Asked Questions

What is the IUPAC name of 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 141171084) is 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc3ncncc3c2)S1.
What is the InChIKey of 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is BQJXCCCEFJIANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)4-7-1-2-9-8(3-7)5-13-6-14-9/h1-6H,(H,15,16,17).
What are the key properties of 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione?
5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 257.27 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 141171084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).