2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid

C25H26N2O5S — CID 2720922

About 2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 2720922) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 2720922
• Molecular Formula: C25H26N2O5S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.16
• IUPAC Name: 2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCC(=O)O
• InChI: InChI=1S/C25H26N2O5S/c1-31-21-14-17(12-13-20(21)32-16-23(28)29)15-22-24(30)27(19-10-6-3-7-11-19)25(33-22)26-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,19H,3,6-7,10-11,16H2,1H3,(H,28,29)/b22-15-,26-25-
• InChIKey: RRAYEALISCMOPB-GZAOZUBMSA-N
• XLogP: 5.10
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	5.10
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 2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid (CID 2720922) is 2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCC(=O)O.

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

The InChIKey is RRAYEALISCMOPB-GZAOZUBMSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-31-21-14-17(12-13-20(21)32-16-23(28)29)15-22-24(30)27(19-10-6-3-7-11-19)25(33-22)26-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,19H,3,6-7,10-11,16H2,1H3,(H,28,29)/b22-15-,26-25-.

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

2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 466.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 2720922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).