6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C19H11ClFN3O2S — CID 1051885

IUPAC6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2sc(=Cc3c(F)cccc3Cl)c(=O)n2nc1Cc1ccccc1
InChIInChI=1S/C19H11ClFN3O2S/c20-13-7-4-8-14(21)12(13)10-16-18(26)24-19(27-16)22-17(25)15(23-24)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyOAILBDXXFOKTQE-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.44
Rot. Bonds3

About 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 1051885) has the molecular formula C19H11ClFN3O2S and a molecular weight of 399.83 g/mol. Its IUPAC name is 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID1051885
Molecular FormulaC19H11ClFN3O2S
Molecular Weight399.83 g/mol
Exact Mass399.02
IUPAC Name6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2sc(=Cc3c(F)cccc3Cl)c(=O)n2nc1Cc1ccccc1
InChIInChI=1S/C19H11ClFN3O2S/c20-13-7-4-8-14(21)12(13)10-16-18(26)24-19(27-16)22-17(25)15(23-24)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyOAILBDXXFOKTQE-UHFFFAOYSA-N
XLogP2.44
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 1051885) is 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is O=c1nc2sc(=Cc3c(F)cccc3Cl)c(=O)n2nc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is OAILBDXXFOKTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN3O2S/c20-13-7-4-8-14(21)12(13)10-16-18(26)24-19(27-16)22-17(25)15(23-24)9-11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 399.83 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 1051885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).