2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

C21H19IN2O5S — CID 137100119

About 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 137100119) has the molecular formula C21H19IN2O5S and a molecular weight of 538.36 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 137100119
• Molecular Formula: C21H19IN2O5S
• Molecular Weight: 538.36 g/mol
• Exact Mass: 538.01
• IUPAC Name: 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C21H19IN2O5S/c1-11-5-4-6-15(12(11)2)23-21-24-20(27)17(30-21)9-13-7-14(22)19(16(8-13)28-3)29-10-18(25)26/h4-9H,10H2,1-3H3,(H,25,26)(H,23,24,27)/b17-9-
• InChIKey: AGNPHVLDAHOQPP-MFOYZWKCSA-N
• XLogP: 4.27
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.36
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 137100119) is 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)cc(I)c1OCC(=O)O.

What is the InChIKey of 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The InChIKey is AGNPHVLDAHOQPP-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H19IN2O5S/c1-11-5-4-6-15(12(11)2)23-21-24-20(27)17(30-21)9-13-7-14(22)19(16(8-13)28-3)29-10-18(25)26/h4-9H,10H2,1-3H3,(H,25,26)(H,23,24,27)/b17-9-.

What are the key properties of 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 538.36 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 137100119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).