4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C26H24N2O2S — CID 5091418

About 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5091418) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 5091418
• Molecular Formula: C26H24N2O2S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.16
• IUPAC Name: 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C26H24N2O2S/c1-3-16-28-23-15-14-22(30-4-2)18-24(23)31-26(28)27-25(29)21-12-10-20(11-13-21)17-19-8-6-5-7-9-19/h3,5-15,18H,1,4,16-17H2,2H3/b27-26-
• InChIKey: KUMTYHWBBYLQFO-RQZHXJHFSA-N
• XLogP: 5.62
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5091418) is 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cc(OCC)ccc21.

What is the InChIKey of 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is KUMTYHWBBYLQFO-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-3-16-28-23-15-14-22(30-4-2)18-24(23)31-26(28)27-25(29)21-12-10-20(11-13-21)17-19-8-6-5-7-9-19/h3,5-15,18H,1,4,16-17H2,2H3/b27-26-.

What are the key properties of 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 428.56 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 4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5091418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).