methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C20H17IN2O4S — CID 137080883

About methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 137080883) has the molecular formula C20H17IN2O4S and a molecular weight of 508.34 g/mol. Its IUPAC name is methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 137080883
• Molecular Formula: C20H17IN2O4S
• Molecular Weight: 508.34 g/mol
• Exact Mass: 508.00
• IUPAC Name: methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1I
• InChI: InChI=1S/C20H17IN2O4S/c1-12-3-6-14(7-4-12)22-20-23-19(25)17(28-20)10-13-5-8-16(15(21)9-13)27-11-18(24)26-2/h3-10H,11H2,1-2H3,(H,22,23,25)/b17-10+
• InChIKey: YZIMMCYRXFSPAR-LICLKQGHSA-N
• XLogP: 4.04
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.34
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
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 methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 137080883) is methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1I.

What is the InChIKey of methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is YZIMMCYRXFSPAR-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17IN2O4S/c1-12-3-6-14(7-4-12)22-20-23-19(25)17(28-20)10-13-5-8-16(15(21)9-13)27-11-18(24)26-2/h3-10H,11H2,1-2H3,(H,22,23,25)/b17-10+.

What are the key properties of methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 508.34 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 137080883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).