(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C24H20N4O4S — CID 18582113

About (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 18582113) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 18582113
• Molecular Formula: C24H20N4O4S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.12
• IUPAC Name: (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: CCOc1ccc2nc(N(Cc3ccccn3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C24H20N4O4S/c1-2-32-20-10-11-21-22(15-20)33-24(26-21)27(16-18-7-3-4-13-25-18)23(29)12-9-17-6-5-8-19(14-17)28(30)31/h3-15H,2,16H2,1H3/b12-9+
• InChIKey: VERAPQILCSZIKO-FMIVXFBMSA-N
• XLogP: 5.24
• TPSA: 98.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 18582113) is (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is CCOc1ccc2nc(N(Cc3ccccn3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is VERAPQILCSZIKO-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-2-32-20-10-11-21-22(15-20)33-24(26-21)27(16-18-7-3-4-13-25-18)23(29)12-9-17-6-5-8-19(14-17)28(30)31/h3-15H,2,16H2,1H3/b12-9+.

What are the key properties of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 460.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 18582113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).