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

C21H13FN4O4S — CID 44943099

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

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 44943099) has the molecular formula C21H13FN4O4S and a molecular weight of 436.42 g/mol. Its IUPAC name is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 44943099
• Molecular Formula: C21H13FN4O4S
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.06
• IUPAC Name: (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(/N=C/c1ccco1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C21H13FN4O4S/c22-15-6-9-18-19(12-15)31-21(24-18)25(23-13-17-2-1-11-30-17)20(27)10-5-14-3-7-16(8-4-14)26(28)29/h1-13H/b10-5+,23-13+
• InChIKey: VMWUMOZQFYUDPJ-OQTRGCLQSA-N
• XLogP: 5.02
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide (CID 44943099) is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(/N=C/c1ccco1)c1nc2ccc(F)cc2s1.

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

The InChIKey is VMWUMOZQFYUDPJ-OQTRGCLQSA-N. The full InChI is InChI=1S/C21H13FN4O4S/c22-15-6-9-18-19(12-15)31-21(24-18)25(23-13-17-2-1-11-30-17)20(27)10-5-14-3-7-16(8-4-14)26(28)29/h1-13H/b10-5+,23-13+.

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

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 436.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 44943099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).