2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide

C25H29N3O6S2 — CID 3411320

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 3411320) has the molecular formula C25H29N3O6S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
• PubChem CID: 3411320
• Molecular Formula: C25H29N3O6S2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
• SMILES: CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(OCC)ccc21
• InChI: InChI=1S/C25H29N3O6S2/c1-3-33-14-13-28-21-10-9-19(34-4-2)15-22(21)35-25(28)26-23(29)16-36(31,32)17-24(30)27-12-11-18-7-5-6-8-20(18)27/h5-10,15H,3-4,11-14,16-17H2,1-2H3/b26-25-
• InChIKey: AADIKHZRIAVCTA-QPLCGJKRSA-N
• XLogP: 2.57
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide (CID 3411320) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(OCC)ccc21.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

The InChIKey is AADIKHZRIAVCTA-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O6S2/c1-3-33-14-13-28-21-10-9-19(34-4-2)15-22(21)35-25(28)26-23(29)16-36(31,32)17-24(30)27-12-11-18-7-5-6-8-20(18)27/h5-10,15H,3-4,11-14,16-17H2,1-2H3/b26-25-.

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 531.66 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 3411320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).