methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C30H29ClN2O5S — CID 124531838

About methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 124531838) has the molecular formula C30H29ClN2O5S and a molecular weight of 565.09 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• PubChem CID: 124531838
• Molecular Formula: C30H29ClN2O5S
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.15
• IUPAC Name: methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• SMILES: CCc1ccc(/N=C2\S/C(=C\c3cc(Cl)c(OCC(=O)OC)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C30H29ClN2O5S/c1-5-19-7-11-22(12-8-19)32-30-33(23-13-9-20(6-2)10-14-23)29(35)26(39-30)17-21-15-24(31)28(25(16-21)36-3)38-18-27(34)37-4/h7-17H,5-6,18H2,1-4H3/b26-17-,32-30-
• InChIKey: CBVGYPUMHDNEMZ-IIDKFWLGSA-N
• XLogP: 6.83
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 124531838) is methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

What is the SMILES notation for methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The canonical SMILES for methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is CCc1ccc(/N=C2\S/C(=C\c3cc(Cl)c(OCC(=O)OC)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1.

What is the InChIKey of methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The InChIKey is CBVGYPUMHDNEMZ-IIDKFWLGSA-N. The full InChI is InChI=1S/C30H29ClN2O5S/c1-5-19-7-11-22(12-8-19)32-30-33(23-13-9-20(6-2)10-14-23)29(35)26(39-30)17-21-15-24(31)28(25(16-21)36-3)38-18-27(34)37-4/h7-17H,5-6,18H2,1-4H3/b26-17-,32-30-.

What are the key properties of methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 565.09 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-chloro-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 124531838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).