(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide

C22H22N4OS2 — CID 18589901

About (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 18589901) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 18589901
• Molecular Formula: C22H22N4OS2
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.12
• IUPAC Name: (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
• SMILES: CCc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C/c3cccs3)sc2c1
• InChI: InChI=1S/C22H22N4OS2/c1-2-17-6-8-19-20(15-17)29-22(24-19)26(12-4-11-25-13-10-23-16-25)21(27)9-7-18-5-3-14-28-18/h3,5-10,13-16H,2,4,11-12H2,1H3/b9-7+
• InChIKey: NFIQFCRLZFCCKW-VQHVLOKHSA-N
• XLogP: 5.25
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide (CID 18589901) is (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide is CCc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C/c3cccs3)sc2c1.

What is the InChIKey of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

The InChIKey is NFIQFCRLZFCCKW-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-2-17-6-8-19-20(15-17)29-22(24-19)26(12-4-11-25-13-10-23-16-25)21(27)9-7-18-5-3-14-28-18/h3,5-10,13-16H,2,4,11-12H2,1H3/b9-7+.

What are the key properties of (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide?

(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 422.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 18589901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).