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

C31H31IN2O5S — CID 124601214

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

methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate (PubChem CID 124601214) has the molecular formula C31H31IN2O5S and a molecular weight of 670.57 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
• PubChem CID: 124601214
• Molecular Formula: C31H31IN2O5S
• Molecular Weight: 670.57 g/mol
• Exact Mass: 670.10
• IUPAC Name: methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate
• SMILES: CCOc1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C31H31IN2O5S/c1-5-20-8-12-23(13-9-20)33-31-34(24-14-10-21(6-2)11-15-24)30(36)27(40-31)18-22-16-25(32)29(26(17-22)38-7-3)39-19-28(35)37-4/h8-18H,5-7,19H2,1-4H3/b27-18-,33-31-
• InChIKey: YKGJWXYQQOTAEG-RSXNIGCRSA-N
• XLogP: 7.18
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.57
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate (CID 124601214) is methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate is CCOc1cc(/C=C2\S/C(=N\c3ccc(CC)cc3)N(c3ccc(CC)cc3)C2=O)cc(I)c1OCC(=O)OC.

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

The InChIKey is YKGJWXYQQOTAEG-RSXNIGCRSA-N. The full InChI is InChI=1S/C31H31IN2O5S/c1-5-20-8-12-23(13-9-20)33-31-34(24-14-10-21(6-2)11-15-24)30(36)27(40-31)18-22-16-25(32)29(26(17-22)38-7-3)39-19-28(35)37-4/h8-18H,5-7,19H2,1-4H3/b27-18-,33-31-.

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

methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate has a molecular weight of 670.57 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]acetate is sourced from PubChem (CID 124601214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).