(2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid

C26H34N2O5S — CID 126251468

About (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid

(2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126251468) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126251468
• Molecular Formula: C26H34N2O5S
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.22
• IUPAC Name: (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
• SMILES: COc1cccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C26H34N2O5S/c1-17(25(30)31)33-23-18(10-9-15-21(23)32-2)16-22-24(29)28(20-13-7-4-8-14-20)26(34-22)27-19-11-5-3-6-12-19/h9-10,15-17,19-20H,3-8,11-14H2,1-2H3,(H,30,31)/b22-16-,27-26-/t17-/m1/s1
• InChIKey: QLEXMWFASXQRGT-MULJJZGSSA-N
• XLogP: 5.48
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid (CID 126251468) is (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid is COc1cccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid?

The InChIKey is QLEXMWFASXQRGT-MULJJZGSSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-17(25(30)31)33-23-18(10-9-15-21(23)32-2)16-22-24(29)28(20-13-7-4-8-14-20)26(34-22)27-19-11-5-3-6-12-19/h9-10,15-17,19-20H,3-8,11-14H2,1-2H3,(H,30,31)/b22-16-,27-26-/t17-/m1/s1.

What are the key properties of (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid?

(2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 486.63 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126251468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).