ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

C28H28N2O4S — CID 3275298

About ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3275298) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 3275298
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C28H28N2O4S/c1-3-33-18-17-30-23-16-15-22(27(32)34-4-2)19-24(23)35-28(30)29-26(31)25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-16,19,25H,3-4,17-18H2,1-2H3/b29-28-
• InChIKey: YJFQRQCRYVAYRH-ZIADKAODSA-N
• XLogP: 5.18
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 3275298) is ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is YJFQRQCRYVAYRH-ZIADKAODSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-3-33-18-17-30-23-16-15-22(27(32)34-4-2)19-24(23)35-28(30)29-26(31)25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-16,19,25H,3-4,17-18H2,1-2H3/b29-28-.

What are the key properties of ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?

ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3275298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).