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

C21H13FN4O3S2 — CID 44943160

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

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide (PubChem CID 44943160) has the molecular formula C21H13FN4O3S2 and a molecular weight of 452.49 g/mol. Its IUPAC name is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide
• PubChem CID: 44943160
• Molecular Formula: C21H13FN4O3S2
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.04
• IUPAC Name: (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide
• SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(/N=C/c1cccs1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C21H13FN4O3S2/c22-15-7-8-18-19(12-15)31-21(24-18)25(23-13-17-5-2-10-30-17)20(27)9-6-14-3-1-4-16(11-14)26(28)29/h1-13H/b9-6+,23-13+
• InChIKey: RRNSUCZYSAMCFT-QJYQRYIGSA-N
• XLogP: 5.49
• TPSA: 88.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	5.49
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)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide?

The IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide (CID 44943160) is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide.

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

The canonical SMILES for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N(/N=C/c1cccs1)c1nc2ccc(F)cc2s1.

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

The InChIKey is RRNSUCZYSAMCFT-QJYQRYIGSA-N. The full InChI is InChI=1S/C21H13FN4O3S2/c22-15-7-8-18-19(12-15)31-21(24-18)25(23-13-17-5-2-10-30-17)20(27)9-6-14-3-1-4-16(11-14)26(28)29/h1-13H/b9-6+,23-13+.

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

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide has a molecular weight of 452.49 g/mol, XLogP of 5.49, 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)-3-(3-nitrophenyl)-N-[(E)-thiophen-2-ylmethylideneamino]prop-2-enamide is sourced from PubChem (CID 44943160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).