ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

C22H22N2O8S2 — CID 41322450

About ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 41322450) has the molecular formula C22H22N2O8S2 and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 41322450
• Molecular Formula: C22H22N2O8S2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.08
• IUPAC Name: ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)c1ccc(OC)cc1)n2CC(=O)OC
• InChI: InChI=1S/C22H22N2O8S2/c1-4-32-21(27)14-5-10-17-18(11-14)33-22(24(17)12-20(26)31-3)23-19(25)13-34(28,29)16-8-6-15(30-2)7-9-16/h5-11H,4,12-13H2,1-3H3/b23-22-
• InChIKey: JJLFVIJBIJBFSB-FCQUAONHSA-N
• XLogP: 1.96
• TPSA: 130.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 41322450) is ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)c1ccc(OC)cc1)n2CC(=O)OC.

What is the InChIKey of ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

The InChIKey is JJLFVIJBIJBFSB-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O8S2/c1-4-32-21(27)14-5-10-17-18(11-14)33-22(24(17)12-20(26)31-3)23-19(25)13-34(28,29)16-8-6-15(30-2)7-9-16/h5-11H,4,12-13H2,1-3H3/b23-22-.

What are the key properties of ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate?

ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41322450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).