N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine

C24H28N4O5S2 — CID 23881931

About N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine

N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine (PubChem CID 23881931) has the molecular formula C24H28N4O5S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23881931
• Molecular Formula: C24H28N4O5S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine
• SMILES: CCCC(C)n1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C24H28N4O5S2/c1-3-4-18(2)27-23(19-5-9-21(10-6-19)28(29)30)17-34-24(27)25-20-7-11-22(12-8-20)35(31,32)26-13-15-33-16-14-26/h5-12,17-18H,3-4,13-16H2,1-2H3/b25-24-
• InChIKey: IEVKMSWNUXBLRO-IZHYLOQSSA-N
• XLogP: 4.74
• TPSA: 107.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?

The IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine (CID 23881931) is N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine is CCCC(C)n1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?

The InChIKey is IEVKMSWNUXBLRO-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H28N4O5S2/c1-3-4-18(2)27-23(19-5-9-21(10-6-19)28(29)30)17-34-24(27)25-20-7-11-22(12-8-20)35(31,32)26-13-15-33-16-14-26/h5-12,17-18H,3-4,13-16H2,1-2H3/b25-24-.

What are the key properties of N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine?

N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine has a molecular weight of 516.65 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-nitrophenyl)-3-pentan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23881931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).