(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine

C21H12N4O3S2 — CID 171980296

IUPAC(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc2nc(/N=C/c3ccc(Sc4cccc5cccnc45)o3)sc2c1
InChIInChI=1S/C21H12N4O3S2/c26-25(27)14-6-8-16-18(11-14)30-21(24-16)23-12-15-7-9-19(28-15)29-17-5-1-3-13-4-2-10-22-20(13)17/h1-12H/b23-12+
InChIKeyPKHCSUXUZRYQPB-FSJBWODESA-N
MW432.49 g/mol
LogP6.25
Rot. Bonds5

About (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine

(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine (PubChem CID 171980296) has the molecular formula C21H12N4O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine
PubChem CID171980296
Molecular FormulaC21H12N4O3S2
Molecular Weight432.49 g/mol
Exact Mass432.04
IUPAC Name(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc2nc(/N=C/c3ccc(Sc4cccc5cccnc45)o3)sc2c1
InChIInChI=1S/C21H12N4O3S2/c26-25(27)14-6-8-16-18(11-14)30-21(24-16)23-12-15-7-9-19(28-15)29-17-5-1-3-13-4-2-10-22-20(13)17/h1-12H/b23-12+
InChIKeyPKHCSUXUZRYQPB-FSJBWODESA-N
XLogP6.25
TPSA94.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine?
The IUPAC name of (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine (CID 171980296) is (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine.
What is the SMILES notation for (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine?
The canonical SMILES for (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine is O=[N+]([O-])c1ccc2nc(/N=C/c3ccc(Sc4cccc5cccnc45)o3)sc2c1.
What is the InChIKey of (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine?
The InChIKey is PKHCSUXUZRYQPB-FSJBWODESA-N. The full InChI is InChI=1S/C21H12N4O3S2/c26-25(27)14-6-8-16-18(11-14)30-21(24-16)23-12-15-7-9-19(28-15)29-17-5-1-3-13-4-2-10-22-20(13)17/h1-12H/b23-12+.
What are the key properties of (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine?
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine has a molecular weight of 432.49 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-(5-quinolin-8-ylsulfanylfuran-2-yl)methanimine is sourced from PubChem (CID 171980296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).