methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C24H22N2O7S — CID 40889854

About methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 40889854) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 40889854
• Molecular Formula: C24H22N2O7S
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.11
• IUPAC Name: methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C24H22N2O7S/c1-4-31-17-8-6-7-14-11-18(33-21(14)17)22(28)25-24-26(13-20(27)32-5-2)16-10-9-15(23(29)30-3)12-19(16)34-24/h6-12H,4-5,13H2,1-3H3/b25-24-
• InChIKey: IDWQVINFEVRJQS-IZHYLOQSSA-N
• XLogP: 3.94
• TPSA: 109.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 40889854) is methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)c2cc3cccc(OCC)c3o2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is IDWQVINFEVRJQS-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-4-31-17-8-6-7-14-11-18(33-21(14)17)22(28)25-24-26(13-20(27)32-5-2)16-10-9-15(23(29)30-3)12-19(16)34-24/h6-12H,4-5,13H2,1-3H3/b25-24-.

What are the key properties of methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(7-ethoxy-1-benzofuran-2-carbonyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40889854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).