N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide

C19H16FN3O2S2 — CID 5086166

About N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide (PubChem CID 5086166) has the molecular formula C19H16FN3O2S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 5086166
• Molecular Formula: C19H16FN3O2S2
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.07
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(F)ccc21
• InChI: InChI=1S/C19H16FN3O2S2/c1-2-25-8-7-23-15-6-4-13(20)10-17(15)27-19(23)22-18(24)12-3-5-14-16(9-12)26-11-21-14/h3-6,9-11H,2,7-8H2,1H3/b22-19-
• InChIKey: KVTAEQCSMKIIPX-QOCHGBHMSA-N
• XLogP: 4.23
• TPSA: 56.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide (CID 5086166) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide is CCOCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(F)ccc21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

The InChIKey is KVTAEQCSMKIIPX-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16FN3O2S2/c1-2-25-8-7-23-15-6-4-13(20)10-17(15)27-19(23)22-18(24)12-3-5-14-16(9-12)26-11-21-14/h3-6,9-11H,2,7-8H2,1H3/b22-19-.

What are the key properties of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5086166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).