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

C19H12ClN3O2S — CID 1388706

IUPAC6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2sc(=Cc3ccc(Cl)cc3)c(=O)n2nc1Cc1ccccc1
InChIInChI=1S/C19H12ClN3O2S/c20-14-8-6-13(7-9-14)11-16-18(25)23-19(26-16)21-17(24)15(22-23)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyJJRXGADBCXITKA-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.30
Rot. Bonds3

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

6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 1388706) has the molecular formula C19H12ClN3O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is 6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID1388706
Molecular FormulaC19H12ClN3O2S
Molecular Weight381.84 g/mol
Exact Mass381.03
IUPAC Name6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2sc(=Cc3ccc(Cl)cc3)c(=O)n2nc1Cc1ccccc1
InChIInChI=1S/C19H12ClN3O2S/c20-14-8-6-13(7-9-14)11-16-18(25)23-19(26-16)21-17(24)15(22-23)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyJJRXGADBCXITKA-UHFFFAOYSA-N
XLogP2.30
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.30
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-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 1388706) is 6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is O=c1nc2sc(=Cc3ccc(Cl)cc3)c(=O)n2nc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is JJRXGADBCXITKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2S/c20-14-8-6-13(7-9-14)11-16-18(25)23-19(26-16)21-17(24)15(22-23)10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 381.84 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(4-chlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 1388706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).