5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C12H8N2O4S — CID 87966357

IUPAC5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1COc2ccc(C=C3SC(=O)NC3=O)cc2N1
InChIInChI=1S/C12H8N2O4S/c15-10-5-18-8-2-1-6(3-7(8)13-10)4-9-11(16)14-12(17)19-9/h1-4H,5H2,(H,13,15)(H,14,16,17)
InChIKeyPLRJLGTXHMMTDV-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.34
Rot. Bonds1

About 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87966357) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87966357
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Name5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1COc2ccc(C=C3SC(=O)NC3=O)cc2N1
InChIInChI=1S/C12H8N2O4S/c15-10-5-18-8-2-1-6(3-7(8)13-10)4-9-11(16)14-12(17)19-9/h1-4H,5H2,(H,13,15)(H,14,16,17)
InChIKeyPLRJLGTXHMMTDV-UHFFFAOYSA-N
XLogP1.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
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

(5Z)-5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10334391
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73025811
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
(5E)-5-[(2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10264639
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-[[1-(diphosphanyl)piperidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one
CID 76609180
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
(5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18452385
(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014

Frequently Asked Questions

What is the IUPAC name of 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 87966357) is 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1COc2ccc(C=C3SC(=O)NC3=O)cc2N1.
What is the InChIKey of 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PLRJLGTXHMMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c15-10-5-18-8-2-1-6(3-7(8)13-10)4-9-11(16)14-12(17)19-9/h1-4H,5H2,(H,13,15)(H,14,16,17).
What are the key properties of 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 276.27 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87966357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).