3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide

C22H24N2O3S — CID 9398643

About 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide (PubChem CID 9398643) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
• PubChem CID: 9398643
• Molecular Formula: C22H24N2O3S
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.15
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
• SMILES: CCOc1cc2c(cc1CNC(=O)CCc1nc3ccccc3s1)O[C@@H](C)C2
• InChI: InChI=1S/C22H24N2O3S/c1-3-26-18-11-15-10-14(2)27-19(15)12-16(18)13-23-21(25)8-9-22-24-17-6-4-5-7-20(17)28-22/h4-7,11-12,14H,3,8-10,13H2,1-2H3,(H,23,25)/t14-/m0/s1
• InChIKey: OSJBWNBALLORDF-AWEZNQCLSA-N
• XLogP: 4.27
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide (CID 9398643) is 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide is CCOc1cc2c(cc1CNC(=O)CCc1nc3ccccc3s1)O[C@@H](C)C2.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide?

The InChIKey is OSJBWNBALLORDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-3-26-18-11-15-10-14(2)27-19(15)12-16(18)13-23-21(25)8-9-22-24-17-6-4-5-7-20(17)28-22/h4-7,11-12,14H,3,8-10,13H2,1-2H3,(H,23,25)/t14-/m0/s1.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide?

3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide has a molecular weight of 396.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide is sourced from PubChem (CID 9398643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).