(4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine

C18H24F3N3O2S — CID 59113175

About (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine

(4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine (PubChem CID 59113175) has the molecular formula C18H24F3N3O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine.

Molecular Properties

• Compound Name: (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
• PubChem CID: 59113175
• Molecular Formula: C18H24F3N3O2S
• Molecular Weight: 403.47 g/mol
• Exact Mass: 403.15
• IUPAC Name: (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine
• SMILES: CC(C)C[C@H]1CS/C(=N/c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1CC(C)C
• InChI: InChI=1S/C18H24F3N3O2S/c1-11(2)7-14-10-27-17(23(14)9-12(3)4)22-16-6-5-13(24(25)26)8-15(16)18(19,20)21/h5-6,8,11-12,14H,7,9-10H2,1-4H3/b22-17+/t14-/m0/s1
• InChIKey: HXTBUYKFKBMFCK-KTNMXJNISA-N
• XLogP: 5.72
• TPSA: 58.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.47
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine?

The IUPAC name of (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine (CID 59113175) is (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine.

What is the SMILES notation for (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine?

The canonical SMILES for (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine is CC(C)C[C@H]1CS/C(=N/c2ccc([N+](=O)[O-])cc2C(F)(F)F)N1CC(C)C.

What is the InChIKey of (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine?

The InChIKey is HXTBUYKFKBMFCK-KTNMXJNISA-N. The full InChI is InChI=1S/C18H24F3N3O2S/c1-11(2)7-14-10-27-17(23(14)9-12(3)4)22-16-6-5-13(24(25)26)8-15(16)18(19,20)21/h5-6,8,11-12,14H,7,9-10H2,1-4H3/b22-17+/t14-/m0/s1.

What are the key properties of (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine?

(4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine has a molecular weight of 403.47 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3,4-bis(2-methylpropyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-imine is sourced from PubChem (CID 59113175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).