2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C24H25N7O4S — CID 168627659

About 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 168627659) has the molecular formula C24H25N7O4S and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• PubChem CID: 168627659
• Molecular Formula: C24H25N7O4S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.17
• IUPAC Name: 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• SMILES: COc1cc(C=NNc2nc(N)cs2)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C24H25N7O4S/c1-15-22(23(33)31(30(15)2)17-7-5-4-6-8-17)28-21(32)13-35-18-10-9-16(11-19(18)34-3)12-26-29-24-27-20(25)14-36-24/h4-12,14H,13,25H2,1-3H3,(H,27,29)(H,28,32)
• InChIKey: VALXIDKUMSSQFL-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 137.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 168627659) is 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is COc1cc(C=NNc2nc(N)cs2)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The InChIKey is VALXIDKUMSSQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4S/c1-15-22(23(33)31(30(15)2)17-7-5-4-6-8-17)28-21(32)13-35-18-10-9-16(11-19(18)34-3)12-26-29-24-27-20(25)14-36-24/h4-12,14H,13,25H2,1-3H3,(H,27,29)(H,28,32).

What are the key properties of 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 507.58 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 168627659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).