sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid

C43H34N3NaO3S — CID 173374496

About sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid

sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid (PubChem CID 173374496) has the molecular formula C43H34N3NaO3S and a molecular weight of 695.82 g/mol. Its IUPAC name is sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid.

Molecular Properties

• Compound Name: sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
• PubChem CID: 173374496
• Molecular Formula: C43H34N3NaO3S
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.22
• IUPAC Name: sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
• SMILES: O=C(O)/C(=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.[H-].[Na+]
• InChI: InChI=1S/C43H33N3O3S.Na.H/c47-40(48)39(46-49-43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)38-31-50-41(44-38)45-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34;;/h1-31H,(H,44,45)(H,47,48);;/q;+1;-1/b46-39+
• InChIKey: IRJXSVGIODRVRV-AVWNRIQOSA-N
• XLogP: 6.46
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	6.46
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid?

The IUPAC name of sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid (CID 173374496) is sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid.

What is the SMILES notation for sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid?

The canonical SMILES for sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid is O=C(O)/C(=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.[H-].[Na+].

What is the InChIKey of sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid?

The InChIKey is IRJXSVGIODRVRV-AVWNRIQOSA-N. The full InChI is InChI=1S/C43H33N3O3S.Na.H/c47-40(48)39(46-49-43(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37)38-31-50-41(44-38)45-42(32-19-7-1-8-20-32,33-21-9-2-10-22-33)34-23-11-3-12-24-34;;/h1-31H,(H,44,45)(H,47,48);;/q;+1;-1/b46-39+;;.

What are the key properties of sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid?

sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid has a molecular weight of 695.82 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid is sourced from PubChem (CID 173374496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).