(E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C22H20N2O2S2 — CID 41202896

About (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 41202896) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 41202896
• Molecular Formula: C22H20N2O2S2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.10
• IUPAC Name: (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
• SMILES: CCOCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2c3ccccc3ccc21
• InChI: InChI=1S/C22H20N2O2S2/c1-2-26-14-13-24-19-11-9-16-6-3-4-8-18(16)21(19)28-22(24)23-20(25)12-10-17-7-5-15-27-17/h3-12,15H,2,13-14H2,1H3/b12-10+,23-22-
• InChIKey: RQNAKLBFOXDWCF-LMAVEHNKSA-N
• XLogP: 5.09
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 41202896) is (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is CCOCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2c3ccccc3ccc21.

What is the InChIKey of (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

The InChIKey is RQNAKLBFOXDWCF-LMAVEHNKSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-2-26-14-13-24-19-11-9-16-6-3-4-8-18(16)21(19)28-22(24)23-20(25)12-10-17-7-5-15-27-17/h3-12,15H,2,13-14H2,1H3/b12-10+,23-22-.

What are the key properties of (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?

(E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 408.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 41202896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).