[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C23H27N3O5S — CID 135935668

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135935668) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 135935668
• Molecular Formula: C23H27N3O5S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.17
• IUPAC Name: [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• SMILES: CC(C)c1ccc(CCNC(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1
• InChI: InChI=1S/C23H27N3O5S/c1-15(2)18-10-8-17(9-11-18)12-13-24-21(27)14-31-23(28)16(3)25-22-19-6-4-5-7-20(19)32(29,30)26-22/h4-11,15-16H,12-14H2,1-3H3,(H,24,27)(H,25,26)/t16-/m0/s1
• InChIKey: FPLLTPXFSLORRK-INIZCTEOSA-N
• XLogP: 2.14
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135935668) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CC(C)c1ccc(CCNC(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)cc1.

What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The InChIKey is FPLLTPXFSLORRK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15(2)18-10-8-17(9-11-18)12-13-24-21(27)14-31-23(28)16(3)25-22-19-6-4-5-7-20(19)32(29,30)26-22/h4-11,15-16H,12-14H2,1-3H3,(H,24,27)(H,25,26)/t16-/m0/s1.

What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 457.55 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135935668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).