N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C25H31N3O2S — CID 23967551

About N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23967551) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23967551
• Molecular Formula: C25H31N3O2S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.21
• IUPAC Name: N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: Cc1cccc(C)c1/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1C(C)CCCC(C)C
• InChI: InChI=1S/C25H31N3O2S/c1-17(2)8-6-11-20(5)27-23(21-12-14-22(15-13-21)28(29)30)16-31-25(27)26-24-18(3)9-7-10-19(24)4/h7,9-10,12-17,20H,6,8,11H2,1-5H3/b26-25-
• InChIKey: NFUFVZNJSBACMI-QPLCGJKRSA-N
• XLogP: 7.36
• TPSA: 60.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	7.36
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-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23967551) is N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is Cc1cccc(C)c1/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1C(C)CCCC(C)C.

What is the InChIKey of N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is NFUFVZNJSBACMI-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-17(2)8-6-11-20(5)27-23(21-12-14-22(15-13-21)28(29)30)16-31-25(27)26-24-18(3)9-7-10-19(24)4/h7,9-10,12-17,20H,6,8,11H2,1-5H3/b26-25-.

What are the key properties of N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 437.61 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-3-(6-methylheptan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23967551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).