2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C29H25N5O3S — CID 88741713

About 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 88741713) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 88741713
• Molecular Formula: C29H25N5O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: Cc1cc(CON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)n[nH]1
• InChI: InChI=1S/C29H25N5O3S/c1-20-17-24(33-32-20)18-37-34-26(27(35)36)25-19-38-28(30-25)31-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-17,19H,18H2,1H3,(H,30,31)(H,32,33)(H,35,36)
• InChIKey: CECQYHWVHRQDBZ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 112.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 88741713) is 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is Cc1cc(CON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)n[nH]1.

What is the InChIKey of 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is CECQYHWVHRQDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-20-17-24(33-32-20)18-37-34-26(27(35)36)25-19-38-28(30-25)31-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-17,19H,18H2,1H3,(H,30,31)(H,32,33)(H,35,36).

What are the key properties of 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 523.62 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-1H-pyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 88741713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).