(E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide

C23H14ClFN4O3S — CID 44943373

About (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide (PubChem CID 44943373) has the molecular formula C23H14ClFN4O3S and a molecular weight of 480.91 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide
• PubChem CID: 44943373
• Molecular Formula: C23H14ClFN4O3S
• Molecular Weight: 480.91 g/mol
• Exact Mass: 480.05
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1Cl)N(/N=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C23H14ClFN4O3S/c24-19-4-2-1-3-16(19)7-12-22(30)28(23-27-20-11-8-17(25)13-21(20)33-23)26-14-15-5-9-18(10-6-15)29(31)32/h1-14H/b12-7+,26-14+
• InChIKey: FTXZDLXXZRCAGZ-HKZPUGLOSA-N
• XLogP: 6.08
• TPSA: 88.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.91
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide (CID 44943373) is (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)N(/N=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccc(F)cc2s1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide?

The InChIKey is FTXZDLXXZRCAGZ-HKZPUGLOSA-N. The full InChI is InChI=1S/C23H14ClFN4O3S/c24-19-4-2-1-3-16(19)7-12-22(30)28(23-27-20-11-8-17(25)13-21(20)33-23)26-14-15-5-9-18(10-6-15)29(31)32/h1-14H/b12-7+,26-14+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide has a molecular weight of 480.91 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]prop-2-enamide is sourced from PubChem (CID 44943373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).