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

C20H15Cl3N2O5S — CID 137080070

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

methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 137080070) has the molecular formula C20H15Cl3N2O5S and a molecular weight of 501.78 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• PubChem CID: 137080070
• Molecular Formula: C20H15Cl3N2O5S
• Molecular Weight: 501.78 g/mol
• Exact Mass: 499.98
• IUPAC Name: methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1OC
• InChI: InChI=1S/C20H15Cl3N2O5S/c1-28-14-7-10(6-12(22)18(14)30-9-16(26)29-2)8-15-19(27)25-20(31-15)24-13-5-3-4-11(21)17(13)23/h3-8H,9H2,1-2H3,(H,24,25,27)/b15-8+
• InChIKey: HWACRWLNTOTDOD-OVCLIPMQSA-N
• XLogP: 5.10
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.78
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
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-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The IUPAC name of methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 137080070) is methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1OC.

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

The InChIKey is HWACRWLNTOTDOD-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H15Cl3N2O5S/c1-28-14-7-10(6-12(22)18(14)30-9-16(26)29-2)8-15-19(27)25-20(31-15)24-13-5-3-4-11(21)17(13)23/h3-8H,9H2,1-2H3,(H,24,25,27)/b15-8+.

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

methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 501.78 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 137080070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).