2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid

C28H24ClN3O6S — CID 162137447

About 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid

2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid (PubChem CID 162137447) has the molecular formula C28H24ClN3O6S and a molecular weight of 566.04 g/mol. Its IUPAC name is 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid
• PubChem CID: 162137447
• Molecular Formula: C28H24ClN3O6S
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.11
• IUPAC Name: 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid
• SMILES: O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Cc1nc(-c2ccc(OCCCOc3ccc(Cl)cc3)cc2)cs1
• InChI: InChI=1S/C28H24ClN3O6S/c29-21-8-12-23(13-9-21)38-15-3-14-37-22-10-6-19(7-11-22)25-18-39-27(31-25)17-30-24(28(33)34)16-20-4-1-2-5-26(20)32(35)36/h1-2,4-13,18H,3,14-17H2,(H,33,34)/b30-24-
• InChIKey: ZJMBPXUETABTAN-KRUMMXJUSA-N
• XLogP: 6.49
• TPSA: 124.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid?

The IUPAC name of 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid (CID 162137447) is 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid.

What is the SMILES notation for 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid?

The canonical SMILES for 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid is O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Cc1nc(-c2ccc(OCCCOc3ccc(Cl)cc3)cc2)cs1.

What is the InChIKey of 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid?

The InChIKey is ZJMBPXUETABTAN-KRUMMXJUSA-N. The full InChI is InChI=1S/C28H24ClN3O6S/c29-21-8-12-23(13-9-21)38-15-3-14-37-22-10-6-19(7-11-22)25-18-39-27(31-25)17-30-24(28(33)34)16-20-4-1-2-5-26(20)32(35)36/h1-2,4-13,18H,3,14-17H2,(H,33,34)/b30-24-.

What are the key properties of 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid?

2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid has a molecular weight of 566.04 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-1,3-thiazol-2-yl]methylimino]-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 162137447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).