3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide

C22H23N3O4S2 — CID 4062314

About 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide

3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide (PubChem CID 4062314) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
• PubChem CID: 4062314
• Molecular Formula: C22H23N3O4S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.11
• IUPAC Name: 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
• SMILES: CCOc1cc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc(OCC)c1OCC
• InChI: InChI=1S/C22H23N3O4S2/c1-5-27-16-10-13(11-17(28-6-2)18(16)29-7-3)21(26)25-22-24-15-9-8-14-19(20(15)31-22)30-12(4)23-14/h8-11H,5-7H2,1-4H3,(H,24,25,26)
• InChIKey: IHYFKEMLGJPRFE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide?

The IUPAC name of 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide (CID 4062314) is 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide.

What is the SMILES notation for 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide?

The canonical SMILES for 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide is CCOc1cc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc(OCC)c1OCC.

What is the InChIKey of 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide?

The InChIKey is IHYFKEMLGJPRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-5-27-16-10-13(11-17(28-6-2)18(16)29-7-3)21(26)25-22-24-15-9-8-14-19(20(15)31-22)30-12(4)23-14/h8-11H,5-7H2,1-4H3,(H,24,25,26).

What are the key properties of 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide?

3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide has a molecular weight of 457.58 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triethoxy-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4062314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).