2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C26H25N3O3S2 — CID 5134697

About 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 5134697) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 5134697
• Molecular Formula: C26H25N3O3S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.13
• IUPAC Name: 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)sc2c1
• InChI: InChI=1S/C26H25N3O3S2/c1-15-11-16(2)24(17(3)12-15)29-23(30)14-33-26-28-20-10-9-18(13-22(20)34-26)27-25(31)19-7-5-6-8-21(19)32-4/h5-13H,14H2,1-4H3,(H,27,31)(H,29,30)
• InChIKey: OUANHMLJEIDHSI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 5134697) is 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)sc2c1.

What is the InChIKey of 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is OUANHMLJEIDHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-15-11-16(2)24(17(3)12-15)29-23(30)14-33-26-28-20-10-9-18(13-22(20)34-26)27-25(31)19-7-5-6-8-21(19)32-4/h5-13H,14H2,1-4H3,(H,27,31)(H,29,30).

What are the key properties of 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 491.64 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 5134697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).