(2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C29H25N5O3S — CID 88673011

About (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 88673011) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 88673011
• Molecular Formula: C29H25N5O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.17
• IUPAC Name: (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: Cn1nccc1CO/N=C(/C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C29H25N5O3S/c1-34-24(17-18-30-34)19-37-33-26(27(35)36)25-20-38-28(31-25)32-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,20H,19H2,1H3,(H,31,32)(H,35,36)/b33-26+
• InChIKey: NNLHEEXJQWNCCL-MHTZHOPKSA-N
• XLogP: 5.29
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 88673011) is (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is Cn1nccc1CO/N=C(/C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is NNLHEEXJQWNCCL-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-34-24(17-18-30-34)19-37-33-26(27(35)36)25-20-38-28(31-25)32-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18,20H,19H2,1H3,(H,31,32)(H,35,36)/b33-26+.

What are the key properties of (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

(2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 523.62 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2-methylpyrazol-3-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 88673011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).