methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

C24H25N3O7S2 — CID 5129949

About methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 5129949) has the molecular formula C24H25N3O7S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5129949
• Molecular Formula: C24H25N3O7S2
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.11
• IUPAC Name: methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: COCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C24H25N3O7S2/c1-33-12-11-27-19-8-7-17(23(30)34-2)13-20(19)35-24(27)25-21(28)14-36(31,32)15-22(29)26-10-9-16-5-3-4-6-18(16)26/h3-8,13H,9-12,14-15H2,1-2H3/b25-24-
• InChIKey: YPQKDGIXFZEXPI-IZHYLOQSSA-N
• XLogP: 1.57
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 5129949) is methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is YPQKDGIXFZEXPI-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H25N3O7S2/c1-33-12-11-27-19-8-7-17(23(30)34-2)13-20(19)35-24(27)25-21(28)14-36(31,32)15-22(29)26-10-9-16-5-3-4-6-18(16)26/h3-8,13H,9-12,14-15H2,1-2H3/b25-24-.

What are the key properties of methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?

methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5129949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).