[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

C22H16F3N3O6S3 — CID 23939452

About [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (PubChem CID 23939452) has the molecular formula C22H16F3N3O6S3 and a molecular weight of 571.58 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
• PubChem CID: 23939452
• Molecular Formula: C22H16F3N3O6S3
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.02
• IUPAC Name: [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
• SMILES: CN(c1ccc(OCC(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C22H16F3N3O6S3/c1-28(37(31,32)18-3-2-8-35-18)12-4-6-13(7-5-12)33-11-17(30)34-10-16(29)26-22-27-21-15(36-22)9-14(23)19(24)20(21)25/h2-9H,10-11H2,1H3,(H,26,27,29)
• InChIKey: UVDLATPWONCAEO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate (CID 23939452) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate.

What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is CN(c1ccc(OCC(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cc1)S(=O)(=O)c1cccs1.

What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

The InChIKey is UVDLATPWONCAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O6S3/c1-28(37(31,32)18-3-2-8-35-18)12-4-6-13(7-5-12)33-11-17(30)34-10-16(29)26-22-27-21-15(36-22)9-14(23)19(24)20(21)25/h2-9H,10-11H2,1H3,(H,26,27,29).

What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate?

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate has a molecular weight of 571.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate is sourced from PubChem (CID 23939452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).