2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C22H23N7OS — CID 163204481

About 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 163204481) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 163204481
• Molecular Formula: C22H23N7OS
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.17
• IUPAC Name: 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• SMILES: CC(C)c1ccccc1N1C(=O)CSC1=NN=Cc1ccc(-c2nc(N)n(C)n2)cc1
• InChI: InChI=1S/C22H23N7OS/c1-14(2)17-6-4-5-7-18(17)29-19(30)13-31-22(29)26-24-12-15-8-10-16(11-9-15)20-25-21(23)28(3)27-20/h4-12,14H,13H2,1-3H3,(H2,23,25,27)
• InChIKey: FTOZIMXGQQMUCZ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 101.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 163204481) is 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is CC(C)c1ccccc1N1C(=O)CSC1=NN=Cc1ccc(-c2nc(N)n(C)n2)cc1.

What is the InChIKey of 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is FTOZIMXGQQMUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-14(2)17-6-4-5-7-18(17)29-19(30)13-31-22(29)26-24-12-15-8-10-16(11-9-15)20-25-21(23)28(3)27-20/h4-12,14H,13H2,1-3H3,(H2,23,25,27).

What are the key properties of 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 433.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(5-amino-1-methyl-1,2,4-triazol-3-yl)phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 163204481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).