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

C28H26N2O5S — CID 46886142

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

methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 46886142) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 46886142
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc1OC
• InChI: InChI=1S/C28H26N2O5S/c1-18-9-5-7-11-21(18)29-28-30(22-12-8-6-10-19(22)2)27(32)25(36-28)16-20-13-14-23(24(15-20)33-3)35-17-26(31)34-4/h5-16H,17H2,1-4H3/b25-16-,29-28-
• InChIKey: AXBGDAYCBMSGKL-TXOYAAFXSA-N
• XLogP: 5.67
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 46886142) is methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc1OC.

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

The InChIKey is AXBGDAYCBMSGKL-TXOYAAFXSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-18-9-5-7-11-21(18)29-28-30(22-12-8-6-10-19(22)2)27(32)25(36-28)16-20-13-14-23(24(15-20)33-3)35-17-26(31)34-4/h5-16H,17H2,1-4H3/b25-16-,29-28-.

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

methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 502.59 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methoxy-4-[(Z)-[3-(2-methylphenyl)-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 46886142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).