2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

C25H21N3O2S2 — CID 4794778

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 4794778) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 4794778
• Molecular Formula: C25H21N3O2S2
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.11
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
• SMILES: Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)cc2s1
• InChI: InChI=1S/C25H21N3O2S2/c1-16-26-20-11-10-18(14-23(20)32-16)27-25(30)19-7-3-5-9-22(19)31-15-24(29)28-13-12-17-6-2-4-8-21(17)28/h2-11,14H,12-13,15H2,1H3,(H,27,30)
• InChIKey: AJJYFPCQLPDVMO-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (CID 4794778) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is Cc1nc2ccc(NC(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)cc2s1.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?

The InChIKey is AJJYFPCQLPDVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c1-16-26-20-11-10-18(14-23(20)32-16)27-25(30)19-7-3-5-9-22(19)31-15-24(29)28-13-12-17-6-2-4-8-21(17)28/h2-11,14H,12-13,15H2,1H3,(H,27,30).

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 459.60 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 4794778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).