4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C26H26N2O3S — CID 43938807

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

4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43938807) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43938807
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: 4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOc1cccc2s/c(=N\C(=O)c3ccc(Cc4ccccc4)cc3)n(CCOC)c12
• InChI: InChI=1S/C26H26N2O3S/c1-3-31-22-10-7-11-23-24(22)28(16-17-30-2)26(32-23)27-25(29)21-14-12-20(13-15-21)18-19-8-5-4-6-9-19/h4-15H,3,16-18H2,1-2H3/b27-26-
• InChIKey: UUXKBGBYAXDUNE-RQZHXJHFSA-N
• XLogP: 5.08
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 43938807) is 4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

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

The canonical SMILES for 4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCOc1cccc2s/c(=N\C(=O)c3ccc(Cc4ccccc4)cc3)n(CCOC)c12.

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

The InChIKey is UUXKBGBYAXDUNE-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-31-22-10-7-11-23-24(22)28(16-17-30-2)26(32-23)27-25(29)21-14-12-20(13-15-21)18-19-8-5-4-6-9-19/h4-15H,3,16-18H2,1-2H3/b27-26-.

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

4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 446.57 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43938807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).