N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide

C25H21FN2O3S — CID 43937479

About N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide (PubChem CID 43937479) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide
• PubChem CID: 43937479
• Molecular Formula: C25H21FN2O3S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.13
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide
• SMILES: CCOCCn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(F)ccc21
• InChI: InChI=1S/C25H21FN2O3S/c1-2-30-14-13-28-19-12-11-16(26)15-22(19)32-25(28)27-24(29)23-17-7-3-5-9-20(17)31-21-10-6-4-8-18(21)23/h3-12,15,23H,2,13-14H2,1H3/b27-25+
• InChIKey: SPOMXBMKCNWXKT-IMVLJIQESA-N
• XLogP: 5.24
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-9H-xanthene-9-carboxamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide (CID 43937479) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide is CCOCCn1/c(=N\C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(F)ccc21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide?

The InChIKey is SPOMXBMKCNWXKT-IMVLJIQESA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-2-30-14-13-28-19-12-11-16(26)15-22(19)32-25(28)27-24(29)23-17-7-3-5-9-20(17)31-21-10-6-4-8-18(21)23/h3-12,15,23H,2,13-14H2,1H3/b27-25+.

What are the key properties of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide?

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43937479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).