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

C21H17ClINO5S2 — CID 126347372

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

methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (PubChem CID 126347372) has the molecular formula C21H17ClINO5S2 and a molecular weight of 589.86 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• PubChem CID: 126347372
• Molecular Formula: C21H17ClINO5S2
• Molecular Weight: 589.86 g/mol
• Exact Mass: 588.93
• IUPAC Name: methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C21H17ClINO5S2/c1-3-28-16-8-12(7-15(23)19(16)29-11-18(25)27-2)9-17-20(26)24(21(30)31-17)14-6-4-5-13(22)10-14/h4-10H,3,11H2,1-2H3/b17-9-
• InChIKey: AWSPALPCBRGXRS-MFOYZWKCSA-N
• XLogP: 5.30
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.86
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate?

The IUPAC name of methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate (CID 126347372) is methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is CCOc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC(=O)OC.

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

The InChIKey is AWSPALPCBRGXRS-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H17ClINO5S2/c1-3-28-16-8-12(7-15(23)19(16)29-11-18(25)27-2)9-17-20(26)24(21(30)31-17)14-6-4-5-13(22)10-14/h4-10H,3,11H2,1-2H3/b17-9-.

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

methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate has a molecular weight of 589.86 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate is sourced from PubChem (CID 126347372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).