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

C25H25N3O8S2 — CID 5195353

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

ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 5195353) has the molecular formula C25H25N3O8S2 and a molecular weight of 559.62 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5195353
• Molecular Formula: C25H25N3O8S2
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.11
• IUPAC Name: ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCc3ccccc31)n2CC(=O)OC
• InChI: InChI=1S/C25H25N3O8S2/c1-3-36-24(32)17-8-9-19-20(12-17)37-25(28(19)13-23(31)35-2)26-21(29)14-38(33,34)15-22(30)27-11-10-16-6-4-5-7-18(16)27/h4-9,12H,3,10-11,13-15H2,1-2H3/b26-25-
• InChIKey: HPVOHYHDQPSHLO-QPLCGJKRSA-N
• XLogP: 1.48
• TPSA: 141.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 5195353) is ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CS(=O)(=O)CC(=O)N1CCc3ccccc31)n2CC(=O)OC.

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

The InChIKey is HPVOHYHDQPSHLO-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H25N3O8S2/c1-3-36-24(32)17-8-9-19-20(12-17)37-25(28(19)13-23(31)35-2)26-21(29)14-38(33,34)15-22(30)27-11-10-16-6-4-5-7-18(16)27/h4-9,12H,3,10-11,13-15H2,1-2H3/b26-25-.

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

ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 559.62 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5195353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).