N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide

C24H22N2O2S — CID 3623281

About N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide (PubChem CID 3623281) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
• PubChem CID: 3623281
• Molecular Formula: C24H22N2O2S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.14
• IUPAC Name: N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(C)ccc21
• InChI: InChI=1S/C24H22N2O2S/c1-17-8-13-21-22(16-17)29-24(26(21)14-15-28-2)25-23(27)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3/b25-24-
• InChIKey: YZSHFGSNQPGGCH-IZHYLOQSSA-N
• XLogP: 5.07
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?

The IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide (CID 3623281) is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide.

What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?

The canonical SMILES for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide is COCCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(C)ccc21.

What is the InChIKey of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?

The InChIKey is YZSHFGSNQPGGCH-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-17-8-13-21-22(16-17)29-24(26(21)14-15-28-2)25-23(27)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,14-15H2,1-2H3/b25-24-.

What are the key properties of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide?

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide has a molecular weight of 402.52 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide is sourced from PubChem (CID 3623281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).