(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine

C22H31N5O2S — CID 59113030

About (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine

(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine (PubChem CID 59113030) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine.

Molecular Properties

• Compound Name: (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine
• PubChem CID: 59113030
• Molecular Formula: C22H31N5O2S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.22
• IUPAC Name: (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine
• SMILES: Cc1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H](Cc2cncn2CC(C)C)N1CC(C)C
• InChI: InChI=1S/C22H31N5O2S/c1-15(2)11-25-14-23-10-19(25)9-20-13-30-22(26(20)12-16(3)4)24-21-7-6-18(27(28)29)8-17(21)5/h6-8,10,14-16,20H,9,11-13H2,1-5H3/b24-22-/t20-/m0/s1
• InChIKey: RSJPJFOSSIDHDI-HNWIBAKRSA-N
• XLogP: 5.06
• TPSA: 76.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	5.06
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 (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine?

The IUPAC name of (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine (CID 59113030) is (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine.

What is the SMILES notation for (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine?

The canonical SMILES for (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine is Cc1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H](Cc2cncn2CC(C)C)N1CC(C)C.

What is the InChIKey of (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine?

The InChIKey is RSJPJFOSSIDHDI-HNWIBAKRSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-15(2)11-25-14-23-10-19(25)9-20-13-30-22(26(20)12-16(3)4)24-21-7-6-18(27(28)29)8-17(21)5/h6-8,10,14-16,20H,9,11-13H2,1-5H3/b24-22-/t20-/m0/s1.

What are the key properties of (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine?

(4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine has a molecular weight of 429.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,3-thiazolidin-2-imine is sourced from PubChem (CID 59113030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).