[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

C50H40N6O5S2 — CID 54189993

About [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 54189993) has the molecular formula C50H40N6O5S2 and a molecular weight of 869.04 g/mol. Its IUPAC name is [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• PubChem CID: 54189993
• Molecular Formula: C50H40N6O5S2
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.25
• IUPAC Name: [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
• SMILES: CON=C(C(=O)OC(=O)C(=NOC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C50H40N6O5S2/c1-59-55-43(41-33-62-47(51-41)53-49(35-21-9-3-10-22-35,36-23-11-4-12-24-36)37-25-13-5-14-26-37)45(57)61-46(58)44(56-60-2)42-34-63-48(52-42)54-50(38-27-15-6-16-28-38,39-29-17-7-18-30-39)40-31-19-8-20-32-40/h3-34H,1-2H3,(H,51,53)(H,52,54)
• InChIKey: PHVJUKDRQZYDAI-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 136.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.04
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The IUPAC name of [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 54189993) is [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The canonical SMILES for [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is CON=C(C(=O)OC(=O)C(=NOC)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

The InChIKey is PHVJUKDRQZYDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N6O5S2/c1-59-55-43(41-33-62-47(51-41)53-49(35-21-9-3-10-22-35,36-23-11-4-12-24-36)37-25-13-5-14-26-37)45(57)61-46(58)44(56-60-2)42-34-63-48(52-42)54-50(38-27-15-6-16-28-38,39-29-17-7-18-30-39)40-31-19-8-20-32-40/h3-34H,1-2H3,(H,51,53)(H,52,54).

What are the key properties of [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?

[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 869.04 g/mol, XLogP of 9.88, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 54189993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).