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

C27H28N2O2S — CID 43980331

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

N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide (PubChem CID 43980331) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide
• PubChem CID: 43980331
• Molecular Formula: C27H28N2O2S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.19
• IUPAC Name: N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide
• SMILES: COCCn1/c(=N/C(=O)CC(c2ccccc2)c2ccccc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C27H28N2O2S/c1-19-16-24-25(17-20(19)2)32-27(29(24)14-15-31-3)28-26(30)18-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,23H,14-15,18H2,1-3H3/b28-27-
• InChIKey: LIKYCUZXYCAMHZ-DQSJHHFOSA-N
• XLogP: 5.62
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide (CID 43980331) is N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide.

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

The canonical SMILES for N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide is COCCn1/c(=N/C(=O)CC(c2ccccc2)c2ccccc2)sc2cc(C)c(C)cc21.

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

The InChIKey is LIKYCUZXYCAMHZ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-19-16-24-25(17-20(19)2)32-27(29(24)14-15-31-3)28-26(30)18-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,16-17,23H,14-15,18H2,1-3H3/b28-27-.

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

N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide has a molecular weight of 444.60 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,3-diphenylpropanamide is sourced from PubChem (CID 43980331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).