2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid

C28H30N2O4S — CID 85129731

About 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid

2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid (PubChem CID 85129731) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid
• PubChem CID: 85129731
• Molecular Formula: C28H30N2O4S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.19
• IUPAC Name: 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid
• SMILES: Cc1c(CC(=O)O)cccc1OCCON=C(CN1CCSC1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C28H30N2O4S/c1-21-25(18-28(31)32)8-5-9-27(21)33-15-16-34-29-26(19-30-14-17-35-20-30)24-12-10-23(11-13-24)22-6-3-2-4-7-22/h2-13H,14-20H2,1H3,(H,31,32)
• InChIKey: VGOCIAIXHQCVEZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid (CID 85129731) is 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid is Cc1c(CC(=O)O)cccc1OCCON=C(CN1CCSC1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid?

The InChIKey is VGOCIAIXHQCVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-21-25(18-28(31)32)8-5-9-27(21)33-15-16-34-29-26(19-30-14-17-35-20-30)24-12-10-23(11-13-24)22-6-3-2-4-7-22/h2-13H,14-20H2,1H3,(H,31,32).

What are the key properties of 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid?

2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid has a molecular weight of 490.63 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-3-[2-[[1-(4-phenylphenyl)-2-(1,3-thiazolidin-3-yl)ethylidene]amino]oxyethoxy]phenyl]acetic acid is sourced from PubChem (CID 85129731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).