N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide

C20H18FN3O4S — CID 3282469

About N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide

N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3282469) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 3282469
• Molecular Formula: C20H18FN3O4S
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.10
• IUPAC Name: N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: CCOCCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cccc(F)c21
• InChI: InChI=1S/C20H18FN3O4S/c1-2-28-12-11-23-19-16(21)7-4-8-17(19)29-20(23)22-18(25)10-9-14-5-3-6-15(13-14)24(26)27/h3-10,13H,2,11-12H2,1H3/b10-9?,22-20-
• InChIKey: JZSLWZWSOPXYOL-UUPAOVIPSA-N
• XLogP: 3.93
• TPSA: 86.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide (CID 3282469) is N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide is CCOCCn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cccc(F)c21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is JZSLWZWSOPXYOL-UUPAOVIPSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-2-28-12-11-23-19-16(21)7-4-8-17(19)29-20(23)22-18(25)10-9-14-5-3-6-15(13-14)24(26)27/h3-10,13H,2,11-12H2,1H3/b10-9?,22-20-.

What are the key properties of N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide?

N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 415.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3282469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).