5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid

C₁₃H₁₃N₃O₃S — CID 168617724

About 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid

5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid (PubChem CID 168617724) has the molecular formula C₁₃H₁₃N₃O₃S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
• PubChem CID: 168617724
• Molecular Formula: C₁₃H₁₃N₃O₃S
• Molecular Weight: 291.33 g/mol
• Exact Mass: 291.07
• IUPAC Name: 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
• SMILES: COc1ccc(C=NNc2nc(C)cs2)c(C(=O)O)c1
• InChI: InChI=1S/C13H13N3O3S/c1-8-7-20-13(15-8)16-14-6-9-3-4-10(19-2)5-11(9)12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: KHRRKMAWNYWAIM-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.33
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?

The IUPAC name of 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid (CID 168617724) is 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid.

What is the SMILES notation for 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?

The canonical SMILES for 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid is COc1ccc(C=NNc2nc(C)cs2)c(C(=O)O)c1.

What is the InChIKey of 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?

The InChIKey is KHRRKMAWNYWAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-7-20-13(15-8)16-14-6-9-3-4-10(19-2)5-11(9)12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18).

What are the key properties of 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid?

5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 168617724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168617724 — identifiers, structure, computed properties (public domain)

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