ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate

C22H22N2O7S — CID 43939700

About ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43939700) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 43939700
• Molecular Formula: C22H22N2O7S
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.11
• IUPAC Name: ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)COc1cccc(OC)c1)n2CC(=O)OC
• InChI: InChI=1S/C22H22N2O7S/c1-4-30-21(27)14-8-9-17-18(10-14)32-22(24(17)12-20(26)29-3)23-19(25)13-31-16-7-5-6-15(11-16)28-2/h5-11H,4,12-13H2,1-3H3/b23-22-
• InChIKey: RLHHBTDOKXXTPP-FCQUAONHSA-N
• XLogP: 2.57
• TPSA: 105.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate (CID 43939700) is ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)COc1cccc(OC)c1)n2CC(=O)OC.

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

The InChIKey is RLHHBTDOKXXTPP-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-4-30-21(27)14-8-9-17-18(10-14)32-22(24(17)12-20(26)29-3)23-19(25)13-31-16-7-5-6-15(11-16)28-2/h5-11H,4,12-13H2,1-3H3/b23-22-.

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

ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-methoxy-2-oxoethyl)-2-[2-(3-methoxyphenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43939700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).