ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate

C26H24N2O5S — CID 5183881

About ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 5183881) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5183881
• Molecular Formula: C26H24N2O5S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.14
• IUPAC Name: ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C26H24N2O5S/c1-3-32-24(30)16-28-21-13-12-19(25(31)33-4-2)14-22(21)34-26(28)27-23(29)15-18-10-7-9-17-8-5-6-11-20(17)18/h5-14H,3-4,15-16H2,1-2H3/b27-26-
• InChIKey: IGZRAKZZNDZDFD-RQZHXJHFSA-N
• XLogP: 4.27
• TPSA: 86.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate (CID 5183881) is ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is IGZRAKZZNDZDFD-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-3-32-24(30)16-28-21-13-12-19(25(31)33-4-2)14-22(21)34-26(28)27-23(29)15-18-10-7-9-17-8-5-6-11-20(17)18/h5-14H,3-4,15-16H2,1-2H3/b27-26-.

What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate?

ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-ethoxy-2-oxoethyl)-2-(2-naphthalen-1-ylacetyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5183881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).