4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

C26H26N2O2S — CID 43979889

About 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43979889) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43979889
• Molecular Formula: C26H26N2O2S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.17
• IUPAC Name: 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C26H26N2O2S/c1-18-15-23-24(16-19(18)2)31-26(28(23)13-14-30-3)27-25(29)22-11-9-21(10-12-22)17-20-7-5-4-6-8-20/h4-12,15-16H,13-14,17H2,1-3H3/b27-26-
• InChIKey: ABQAPQKWIQNBSX-RQZHXJHFSA-N
• XLogP: 5.30
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (CID 43979889) is 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is ABQAPQKWIQNBSX-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-18-15-23-24(16-19(18)2)31-26(28(23)13-14-30-3)27-25(29)22-11-9-21(10-12-22)17-20-7-5-4-6-8-20/h4-12,15-16H,13-14,17H2,1-3H3/b27-26-.

What are the key properties of 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 430.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43979889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).