2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C28H23F3N4O4S — CID 54043026

About 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 54043026) has the molecular formula C28H23F3N4O4S and a molecular weight of 568.58 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 54043026
• Molecular Formula: C28H23F3N4O4S
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.14
• IUPAC Name: 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: O=C(CON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)NCC(F)(F)F
• InChI: InChI=1S/C28H23F3N4O4S/c29-27(30,31)18-32-23(36)16-39-35-24(25(37)38)22-17-40-26(33-22)34-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17H,16,18H2,(H,32,36)(H,33,34)(H,37,38)
• InChIKey: LNRHZNPNXCHSEY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 112.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	5.03
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-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 54043026) is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is O=C(CON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)NCC(F)(F)F.

What is the InChIKey of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is LNRHZNPNXCHSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O4S/c29-27(30,31)18-32-23(36)16-39-35-24(25(37)38)22-17-40-26(33-22)34-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17H,16,18H2,(H,32,36)(H,33,34)(H,37,38).

What are the key properties of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 568.58 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 54043026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).