1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate

C15H23N3O7S2 — CID 173336450

About 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate

1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate (PubChem CID 173336450) has the molecular formula C15H23N3O7S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate.

Molecular Properties

• Compound Name: 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate
• PubChem CID: 173336450
• Molecular Formula: C15H23N3O7S2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.10
• IUPAC Name: 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate
• SMILES: CCS(=O)(=O)C(C)OC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(N)n1
• InChI: InChI=1S/C15H23N3O7S2/c1-6-27(21,22)9(2)24-13(20)12(10-8-26-14(16)17-10)18-23-7-11(19)25-15(3,4)5/h8-9H,6-7H2,1-5H3,(H2,16,17)
• InChIKey: LBSJLLKRXNFPOA-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 147.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate?

The IUPAC name of 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate (CID 173336450) is 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate.

What is the SMILES notation for 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate?

The canonical SMILES for 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate is CCS(=O)(=O)C(C)OC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(N)n1.

What is the InChIKey of 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate?

The InChIKey is LBSJLLKRXNFPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O7S2/c1-6-27(21,22)9(2)24-13(20)12(10-8-26-14(16)17-10)18-23-7-11(19)25-15(3,4)5/h8-9H,6-7H2,1-5H3,(H2,16,17).

What are the key properties of 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate?

1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate has a molecular weight of 421.50 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethylsulfonylethyl 2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetate is sourced from PubChem (CID 173336450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).