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

C25H23N3O6S2 — CID 4095447

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

ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4095447) has the molecular formula C25H23N3O6S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4095447
• Molecular Formula: C25H23N3O6S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.10
• IUPAC Name: ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
• SMILES: C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C25H23N3O6S2/c1-3-12-28-20-10-9-18(24(31)34-4-2)14-21(20)35-25(28)26-22(29)15-36(32,33)16-23(30)27-13-11-17-7-5-6-8-19(17)27/h1,5-10,14H,4,11-13,15-16H2,2H3/b26-25-
• InChIKey: VKLRZXCPRFOLLR-QPLCGJKRSA-N
• XLogP: 1.94
• TPSA: 115.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 4095447) is ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-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-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(C(=O)OCC)ccc21.

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

The InChIKey is VKLRZXCPRFOLLR-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3O6S2/c1-3-12-28-20-10-9-18(24(31)34-4-2)14-21(20)35-25(28)26-22(29)15-36(32,33)16-23(30)27-13-11-17-7-5-6-8-19(17)27/h1,5-10,14H,4,11-13,15-16H2,2H3/b26-25-.

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

ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4095447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).