2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid

C21H18ClIN2O5S — CID 137118827

About 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid

2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid (PubChem CID 137118827) has the molecular formula C21H18ClIN2O5S and a molecular weight of 572.81 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
• PubChem CID: 137118827
• Molecular Formula: C21H18ClIN2O5S
• Molecular Weight: 572.81 g/mol
• Exact Mass: 571.97
• IUPAC Name: 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
• SMILES: CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C21H18ClIN2O5S/c1-3-29-16-8-12(7-14(23)19(16)30-10-18(26)27)9-17-20(28)25-21(31-17)24-15-5-4-13(22)6-11(15)2/h4-9H,3,10H2,1-2H3,(H,26,27)(H,24,25,28)/b17-9-
• InChIKey: ZHVKPLPRSITZPX-MFOYZWKCSA-N
• XLogP: 5.01
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.81
LogP ≤ 5	5.01
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-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid (CID 137118827) is 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid is CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc(I)c1OCC(=O)O.

What is the InChIKey of 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

The InChIKey is ZHVKPLPRSITZPX-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H18ClIN2O5S/c1-3-29-16-8-12(7-14(23)19(16)30-10-18(26)27)9-17-20(28)25-21(31-17)24-15-5-4-13(22)6-11(15)2/h4-9H,3,10H2,1-2H3,(H,26,27)(H,24,25,28)/b17-9-.

What are the key properties of 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid?

2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid has a molecular weight of 572.81 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid is sourced from PubChem (CID 137118827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).