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

C23H15N5O3S — CID 23827471

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

4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23827471) has the molecular formula C23H15N5O3S and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
• PubChem CID: 23827471
• Molecular Formula: C23H15N5O3S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.09
• IUPAC Name: 4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccc(C=Nn2c(-c3cccc4ccccc34)cs/c2=N\c2cccnc2)o1
• InChI: InChI=1S/C23H15N5O3S/c29-28(30)22-11-10-18(31-22)14-25-27-21(15-32-23(27)26-17-7-4-12-24-13-17)20-9-3-6-16-5-1-2-8-19(16)20/h1-15H/b25-14?,26-23-
• InChIKey: UEUDGRZVUVYUHL-JQMFECEZSA-N
• XLogP: 5.38
• TPSA: 98.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	5.38
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 4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine?

The IUPAC name of 4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23827471) is 4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(C=Nn2c(-c3cccc4ccccc34)cs/c2=N\c2cccnc2)o1.

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

The InChIKey is UEUDGRZVUVYUHL-JQMFECEZSA-N. The full InChI is InChI=1S/C23H15N5O3S/c29-28(30)22-11-10-18(31-22)14-25-27-21(15-32-23(27)26-17-7-4-12-24-13-17)20-9-3-6-16-5-1-2-8-19(16)20/h1-15H/b25-14?,26-23-.

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

4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 441.47 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-1-yl-3-[(5-nitrofuran-2-yl)methylideneamino]-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23827471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).