(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile

C26H14N4O2SSe2 — CID 140963345

About (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile

(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile (PubChem CID 140963345) has the molecular formula C26H14N4O2SSe2 and a molecular weight of 604.41 g/mol. Its IUPAC name is (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile
• PubChem CID: 140963345
• Molecular Formula: C26H14N4O2SSe2
• Molecular Weight: 604.41 g/mol
• Exact Mass: 605.92
• IUPAC Name: (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1)c1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C26H14N4O2SSe2/c27-15-16(26-28-19-11-9-17(30(31)32)14-22(19)33-26)13-18-10-12-25(34-18)29-20-5-1-3-7-23(20)35-24-8-4-2-6-21(24)29/h1-14H/b16-13+
• InChIKey: HBEAIDZZDMXIRY-DTQAZKPQSA-N
• XLogP: 4.76
• TPSA: 83.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.41
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile (CID 140963345) is (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(N2c3ccccc3[Se]c3ccccc32)[se]1)c1nc2ccc([N+](=O)[O-])cc2s1.

What is the InChIKey of (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile?

The InChIKey is HBEAIDZZDMXIRY-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H14N4O2SSe2/c27-15-16(26-28-19-11-9-17(30(31)32)14-22(19)33-26)13-18-10-12-25(34-18)29-20-5-1-3-7-23(20)35-24-8-4-2-6-21(24)29/h1-14H/b16-13+.

What are the key properties of (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile?

(E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile has a molecular weight of 604.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(6-nitro-1,3-benzothiazol-2-yl)-3-(5-phenoselenazin-10-ylselenophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 140963345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).