(Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine

C14H16N4O3S — CID 6444986

IUPAC(Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine
SMILESO=[N+]([O-])c1ccc(-c2nc(/C=N\N3CCCCCC3)cs2)o1
InChIInChI=1S/C14H16N4O3S/c19-18(20)13-6-5-12(21-13)14-16-11(10-22-14)9-15-17-7-3-1-2-4-8-17/h5-6,9-10H,1-4,7-8H2/b15-9-
InChIKeyMSQWWMWPNIKNGJ-DHDCSXOGSA-N
MW320.37 g/mol
LogP3.52
Rot. Bonds4

About (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine

(Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine (PubChem CID 6444986) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine.

Molecular Properties

Compound Name(Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine
PubChem CID6444986
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine
SMILESO=[N+]([O-])c1ccc(-c2nc(/C=N\N3CCCCCC3)cs2)o1
InChIInChI=1S/C14H16N4O3S/c19-18(20)13-6-5-12(21-13)14-16-11(10-22-14)9-15-17-7-3-1-2-4-8-17/h5-6,9-10H,1-4,7-8H2/b15-9-
InChIKeyMSQWWMWPNIKNGJ-DHDCSXOGSA-N
XLogP3.52
TPSA84.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine?
The IUPAC name of (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine (CID 6444986) is (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine.
What is the SMILES notation for (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine?
The canonical SMILES for (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine is O=[N+]([O-])c1ccc(-c2nc(/C=N\N3CCCCCC3)cs2)o1.
What is the InChIKey of (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine?
The InChIKey is MSQWWMWPNIKNGJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C14H16N4O3S/c19-18(20)13-6-5-12(21-13)14-16-11(10-22-14)9-15-17-7-3-1-2-4-8-17/h5-6,9-10H,1-4,7-8H2/b15-9-.
What are the key properties of (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine?
(Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine has a molecular weight of 320.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(azepan-1-yl)-1-[2-(5-nitrofuran-2-yl)-1,3-thiazol-4-yl]methanimine is sourced from PubChem (CID 6444986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).