N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine

C25H20ClN3O2S — CID 23995678

About N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine

N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine (PubChem CID 23995678) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
• PubChem CID: 23995678
• Molecular Formula: C25H20ClN3O2S
• Molecular Weight: 461.97 g/mol
• Exact Mass: 461.10
• IUPAC Name: N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2C2CCCc3ccccc32)c1
• InChI: InChI=1S/C25H20ClN3O2S/c26-19-11-13-20(14-12-19)27-25-28(23-10-4-6-17-5-1-2-9-22(17)23)24(16-32-25)18-7-3-8-21(15-18)29(30)31/h1-3,5,7-9,11-16,23H,4,6,10H2/b27-25-
• InChIKey: OJUUDKXGTRIXOJ-RFBIWTDZSA-N
• XLogP: 6.94
• TPSA: 60.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.97
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine?

The IUPAC name of N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine (CID 23995678) is N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine.

What is the SMILES notation for N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine?

The canonical SMILES for N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine is O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2C2CCCc3ccccc32)c1.

What is the InChIKey of N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine?

The InChIKey is OJUUDKXGTRIXOJ-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c26-19-11-13-20(14-12-19)27-25-28(23-10-4-6-17-5-1-2-9-22(17)23)24(16-32-25)18-7-3-8-21(15-18)29(30)31/h1-3,5,7-9,11-16,23H,4,6,10H2/b27-25-.

What are the key properties of N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine?

N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine has a molecular weight of 461.97 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23995678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).