6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C23H14ClN3O2S — CID 3779753

IUPAC6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2sc(=Cc3cccc4ccccc34)c(=O)n2nc1Cc1ccccc1Cl
InChIInChI=1S/C23H14ClN3O2S/c24-18-11-4-2-7-16(18)12-19-21(28)25-23-27(26-19)22(29)20(30-23)13-15-9-5-8-14-6-1-3-10-17(14)15/h1-11,13H,12H2
InChIKeyQWOZMFJXORMXOZ-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.46
Rot. Bonds3

About 6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3779753) has the molecular formula C23H14ClN3O2S and a molecular weight of 431.90 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID3779753
Molecular FormulaC23H14ClN3O2S
Molecular Weight431.90 g/mol
Exact Mass431.05
IUPAC Name6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2sc(=Cc3cccc4ccccc34)c(=O)n2nc1Cc1ccccc1Cl
InChIInChI=1S/C23H14ClN3O2S/c24-18-11-4-2-7-16(18)12-19-21(28)25-23-27(26-19)22(29)20(30-23)13-15-9-5-8-14-6-1-3-10-17(14)15/h1-11,13H,12H2
InChIKeyQWOZMFJXORMXOZ-UHFFFAOYSA-N
XLogP3.46
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.46
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-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3779753) is 6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is O=c1nc2sc(=Cc3cccc4ccccc34)c(=O)n2nc1Cc1ccccc1Cl.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is QWOZMFJXORMXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O2S/c24-18-11-4-2-7-16(18)12-19-21(28)25-23-27(26-19)22(29)20(30-23)13-15-9-5-8-14-6-1-3-10-17(14)15/h1-11,13H,12H2.
What are the key properties of 6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 431.90 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3779753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).