(2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]

C23H15F3N6O4S — CID 124529756

About (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]

(2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 124529756) has the molecular formula C23H15F3N6O4S and a molecular weight of 528.47 g/mol. Its IUPAC name is (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

• Compound Name: (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]
• PubChem CID: 124529756
• Molecular Formula: C23H15F3N6O4S
• Molecular Weight: 528.47 g/mol
• Exact Mass: 528.08
• IUPAC Name: (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]
• SMILES: CC1=NN(c2ccccc2)[C@]2(SC(C(F)(F)F)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21
• InChI: InChI=1S/C23H15F3N6O4S/c1-14-17-9-5-6-10-18(17)23(29(27-14)15-7-3-2-4-8-15)30(28-21(37-23)22(24,25)26)19-12-11-16(31(33)34)13-20(19)32(35)36/h2-13H,1H3/t23-/m1/s1
• InChIKey: MTWVIHPFXIIBQA-HSZRJFAPSA-N
• XLogP: 5.99
• TPSA: 117.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?

The IUPAC name of (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 124529756) is (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine].

What is the SMILES notation for (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?

The canonical SMILES for (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] is CC1=NN(c2ccccc2)[C@]2(SC(C(F)(F)F)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21.

What is the InChIKey of (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?

The InChIKey is MTWVIHPFXIIBQA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H15F3N6O4S/c1-14-17-9-5-6-10-18(17)23(29(27-14)15-7-3-2-4-8-15)30(28-21(37-23)22(24,25)26)19-12-11-16(31(33)34)13-20(19)32(35)36/h2-13H,1H3/t23-/m1/s1.

What are the key properties of (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine]?

(2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 528.47 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(2,4-dinitrophenyl)-4'-methyl-2'-phenyl-5-(trifluoromethyl)spiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 124529756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).