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

C20H18ClFN2O2S — CID 4051535

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

3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide (PubChem CID 4051535) has the molecular formula C20H18ClFN2O2S and a molecular weight of 404.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide
• PubChem CID: 4051535
• Molecular Formula: C20H18ClFN2O2S
• Molecular Weight: 404.89 g/mol
• Exact Mass: 404.08
• IUPAC Name: 3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide
• SMILES: CCOCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cccc(F)c21
• InChI: InChI=1S/C20H18ClFN2O2S/c1-2-26-13-12-24-19-16(22)8-5-9-17(19)27-20(24)23-18(25)11-10-14-6-3-4-7-15(14)21/h3-11H,2,12-13H2,1H3/b11-10?,23-20-
• InChIKey: SJWBTSFRHHPREF-TYPJZVEYSA-N
• XLogP: 4.67
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.89
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide (CID 4051535) is 3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide.

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

The canonical SMILES for 3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide is CCOCCn1/c(=N/C(=O)C=Cc2ccccc2Cl)sc2cccc(F)c21.

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

The InChIKey is SJWBTSFRHHPREF-TYPJZVEYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2S/c1-2-26-13-12-24-19-16(22)8-5-9-17(19)27-20(24)23-18(25)11-10-14-6-3-4-7-15(14)21/h3-11H,2,12-13H2,1H3/b11-10?,23-20-.

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

3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide has a molecular weight of 404.89 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]prop-2-enamide is sourced from PubChem (CID 4051535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).