5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione

C13H12N2O3S — CID 73025811

IUPAC5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCOc2cc(C=C3SC(=O)NC3=O)ccc21
InChIInChI=1S/C13H12N2O3S/c1-15-4-5-18-10-6-8(2-3-9(10)15)7-11-12(16)14-13(17)19-11/h2-3,6-7H,4-5H2,1H3,(H,14,16,17)
InChIKeyMWSKRXUXYVQQPP-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.84
Rot. Bonds1

About 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 73025811) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID73025811
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCOc2cc(C=C3SC(=O)NC3=O)ccc21
InChIInChI=1S/C13H12N2O3S/c1-15-4-5-18-10-6-8(2-3-9(10)15)7-11-12(16)14-13(17)19-11/h2-3,6-7H,4-5H2,1H3,(H,14,16,17)
InChIKeyMWSKRXUXYVQQPP-UHFFFAOYSA-N
XLogP1.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 73025811) is 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione is CN1CCOc2cc(C=C3SC(=O)NC3=O)ccc21.
What is the InChIKey of 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MWSKRXUXYVQQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-15-4-5-18-10-6-8(2-3-9(10)15)7-11-12(16)14-13(17)19-11/h2-3,6-7H,4-5H2,1H3,(H,14,16,17).
What are the key properties of 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 276.32 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73025811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).