5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C20H16ClN3O2S — CID 2911081

About 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 2911081) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 2911081
• Molecular Formula: C20H16ClN3O2S
• Molecular Weight: 397.89 g/mol
• Exact Mass: 397.07
• IUPAC Name: 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CC(C)Oc1ccc(-c2nc3sc(=Cc4ccc(Cl)cc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C20H16ClN3O2S/c1-12(2)26-16-9-5-14(6-10-16)18-22-20-24(23-18)19(25)17(27-20)11-13-3-7-15(21)8-4-13/h3-12H,1-2H3
• InChIKey: LZISUQMKUYTCFM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.89
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 2911081) is 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)Oc1ccc(-c2nc3sc(=Cc4ccc(Cl)cc4)c(=O)n3n2)cc1.

What is the InChIKey of 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is LZISUQMKUYTCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-12(2)26-16-9-5-14(6-10-16)18-22-20-24(23-18)19(25)17(27-20)11-13-3-7-15(21)8-4-13/h3-12H,1-2H3.

What are the key properties of 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 397.89 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methylidene]-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 2911081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).