3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C27H23FN4O2S — CID 23962862

About 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23962862) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23962862
• Molecular Formula: C27H23FN4O2S
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.15
• IUPAC Name: 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: Cc1cc(C)c2c(c1)C(=Nn1c(-c3ccc([N+](=O)[O-])cc3)cs/c1=N\c1ccc(F)cc1)CCC2
• InChI: InChI=1S/C27H23FN4O2S/c1-17-14-18(2)23-4-3-5-25(24(23)15-17)30-31-26(19-6-12-22(13-7-19)32(33)34)16-35-27(31)29-21-10-8-20(28)9-11-21/h6-16H,3-5H2,1-2H3/b29-27-,30-25?
• InChIKey: RVOABFUPSIUPNT-UXKCAUHDSA-N
• XLogP: 6.70
• TPSA: 72.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23962862) is 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is Cc1cc(C)c2c(c1)C(=Nn1c(-c3ccc([N+](=O)[O-])cc3)cs/c1=N\c1ccc(F)cc1)CCC2.

What is the InChIKey of 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is RVOABFUPSIUPNT-UXKCAUHDSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c1-17-14-18(2)23-4-3-5-25(24(23)15-17)30-31-26(19-6-12-22(13-7-19)32(33)34)16-35-27(31)29-21-10-8-20(28)9-11-21/h6-16H,3-5H2,1-2H3/b29-27-,30-25?.

What are the key properties of 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 486.57 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(4-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23962862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).