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

C20H31N3O3S — CID 59113106

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

(4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine (PubChem CID 59113106) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is (4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine.

Molecular Properties

• Compound Name: (4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
• PubChem CID: 59113106
• Molecular Formula: C20H31N3O3S
• Molecular Weight: 393.55 g/mol
• Exact Mass: 393.21
• IUPAC Name: (4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
• SMILES: Cc1cc([N+](=O)[O-])ccc1/N=C1\SC[C@H]([C@H](C)OC(C)(C)C)N1CC(C)C
• InChI: InChI=1S/C20H31N3O3S/c1-13(2)11-22-18(15(4)26-20(5,6)7)12-27-19(22)21-17-9-8-16(23(24)25)10-14(17)3/h8-10,13,15,18H,11-12H2,1-7H3/b21-19-/t15-,18+/m0/s1
• InChIKey: QTXODLHICXDCLP-AJKFJFBCSA-N
• XLogP: 5.17
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine?

The IUPAC name of (4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine (CID 59113106) is (4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine.

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

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

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

The InChIKey is QTXODLHICXDCLP-AJKFJFBCSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-13(2)11-22-18(15(4)26-20(5,6)7)12-27-19(22)21-17-9-8-16(23(24)25)10-14(17)3/h8-10,13,15,18H,11-12H2,1-7H3/b21-19-/t15-,18+/m0/s1.

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

(4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine has a molecular weight of 393.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 59113106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).