N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine

C18H11ClN4O3S2 — CID 23763669

About N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine

N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23763669) has the molecular formula C18H11ClN4O3S2 and a molecular weight of 430.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23763669
• Molecular Formula: C18H11ClN4O3S2
• Molecular Weight: 430.90 g/mol
• Exact Mass: 430.00
• IUPAC Name: N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C18H11ClN4O3S2/c19-12-3-5-13(6-4-12)21-18-22(15(11-28-18)16-2-1-9-27-16)20-10-14-7-8-17(26-14)23(24)25/h1-11H/b20-10?,21-18-
• InChIKey: LEGCMYJISAYPEX-LUNSJYEISA-N
• XLogP: 5.55
• TPSA: 85.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.90
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?

The IUPAC name of N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23763669) is N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(Cl)cc2)o1.

What is the InChIKey of N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?

The InChIKey is LEGCMYJISAYPEX-LUNSJYEISA-N. The full InChI is InChI=1S/C18H11ClN4O3S2/c19-12-3-5-13(6-4-12)21-18-22(15(11-28-18)16-2-1-9-27-16)20-10-14-7-8-17(26-14)23(24)25/h1-11H/b20-10?,21-18-.

What are the key properties of N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?

N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 430.90 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23763669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).