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

C18H10Cl2N4O3S2 — CID 23795166

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

N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23795166) has the molecular formula C18H10Cl2N4O3S2 and a molecular weight of 465.34 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23795166
• Molecular Formula: C18H10Cl2N4O3S2
• Molecular Weight: 465.34 g/mol
• Exact Mass: 463.96
• IUPAC Name: N-(3,4-dichlorophenyl)-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)c(Cl)c2)o1
• InChI: InChI=1S/C18H10Cl2N4O3S2/c19-13-5-3-11(8-14(13)20)22-18-23(15(10-29-18)16-2-1-7-28-16)21-9-12-4-6-17(27-12)24(25)26/h1-10H/b21-9?,22-18-
• InChIKey: PXKIUNLKCDOZPI-JXCYNEGKSA-N
• XLogP: 6.20
• TPSA: 85.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.34
LogP ≤ 5	6.20
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-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?

The IUPAC name of N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23795166) is N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-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)c(Cl)c2)o1.

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

The InChIKey is PXKIUNLKCDOZPI-JXCYNEGKSA-N. The full InChI is InChI=1S/C18H10Cl2N4O3S2/c19-13-5-3-11(8-14(13)20)22-18-23(15(10-29-18)16-2-1-7-28-16)21-9-12-4-6-17(27-12)24(25)26/h1-10H/b21-9?,22-18-.

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

N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 465.34 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23795166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).