N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide

C22H26N2O6S — CID 40886407

About N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide

N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide (PubChem CID 40886407) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
• PubChem CID: 40886407
• Molecular Formula: C22H26N2O6S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.15
• IUPAC Name: N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
• SMILES: CCOc1cccc2s/c(=N\C(=O)c3cc(OC)c(OC)c(OC)c3)n(CCOC)c12
• InChI: InChI=1S/C22H26N2O6S/c1-6-30-15-8-7-9-18-19(15)24(10-11-26-2)22(31-18)23-21(25)14-12-16(27-3)20(29-5)17(13-14)28-4/h7-9,12-13H,6,10-11H2,1-5H3/b23-22-
• InChIKey: ZYJWXTJWEWDYML-FCQUAONHSA-N
• XLogP: 3.51
• TPSA: 80.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide (CID 40886407) is N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide is CCOc1cccc2s/c(=N\C(=O)c3cc(OC)c(OC)c(OC)c3)n(CCOC)c12.

What is the InChIKey of N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide?

The InChIKey is ZYJWXTJWEWDYML-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-6-30-15-8-7-9-18-19(15)24(10-11-26-2)22(31-18)23-21(25)14-12-16(27-3)20(29-5)17(13-14)28-4/h7-9,12-13H,6,10-11H2,1-5H3/b23-22-.

What are the key properties of N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide?

N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide has a molecular weight of 446.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 40886407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).