2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H23N3O3S — CID 3363448

About 2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3363448) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 3363448
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: 2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CC(C)COc1ccc(-c2nc3sc(=Cc4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1
• InChI: InChI=1S/C27H23N3O3S/c1-18(2)17-32-21-13-11-20(12-14-21)25-28-27-30(29-25)26(31)24(34-27)16-19-7-6-10-23(15-19)33-22-8-4-3-5-9-22/h3-16,18H,17H2,1-2H3
• InChIKey: XAPRTENGVUEXSX-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 65.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3363448) is 2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC(C)COc1ccc(-c2nc3sc(=Cc4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1.

What is the InChIKey of 2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is XAPRTENGVUEXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-18(2)17-32-21-13-11-20(12-14-21)25-28-27-30(29-25)26(31)24(34-27)16-19-7-6-10-23(15-19)33-22-8-4-3-5-9-22/h3-16,18H,17H2,1-2H3.

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

2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 469.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methylpropoxy)phenyl]-5-[(3-phenoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3363448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).