1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

C26H23N3OS2 — CID 59859461

About 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (PubChem CID 59859461) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
• PubChem CID: 59859461
• Molecular Formula: C26H23N3OS2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.13
• IUPAC Name: 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
• SMILES: CC(=O)C1CSC(c2nc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3s2)=N1
• InChI: InChI=1S/C26H23N3OS2/c1-18(30)23-17-31-25(28-23)26-27-22-13-12-21(14-24(22)32-26)29(15-19-8-4-2-5-9-19)16-20-10-6-3-7-11-20/h2-14,23H,15-17H2,1H3
• InChIKey: NEJNXXDBLHZWGB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 45.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?

The IUPAC name of 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (CID 59859461) is 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.

What is the SMILES notation for 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?

The canonical SMILES for 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is CC(=O)C1CSC(c2nc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3s2)=N1.

What is the InChIKey of 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?

The InChIKey is NEJNXXDBLHZWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS2/c1-18(30)23-17-31-25(28-23)26-27-22-13-12-21(14-24(22)32-26)29(15-19-8-4-2-5-9-19)16-20-10-6-3-7-11-20/h2-14,23H,15-17H2,1H3.

What are the key properties of 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?

1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone has a molecular weight of 457.62 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(dibenzylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 59859461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).