methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

C25H21ClN2O6S — CID 135536887

About methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 135536887) has the molecular formula C25H21ClN2O6S and a molecular weight of 512.97 g/mol. Its IUPAC name is methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
• PubChem CID: 135536887
• Molecular Formula: C25H21ClN2O6S
• Molecular Weight: 512.97 g/mol
• Exact Mass: 512.08
• IUPAC Name: methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(COc2ccc(C=C3S/C(=N\c4cc(Cl)ccc4C)NC3=O)cc2OC)o1
• InChI: InChI=1S/C25H21ClN2O6S/c1-14-4-6-16(26)12-18(14)27-25-28-23(29)22(35-25)11-15-5-8-19(21(10-15)31-2)33-13-17-7-9-20(34-17)24(30)32-3/h4-12H,13H2,1-3H3,(H,27,28,29)
• InChIKey: VMTYPYBVUUICCE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.97
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 135536887) is methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C=C3S/C(=N\c4cc(Cl)ccc4C)NC3=O)cc2OC)o1.

What is the InChIKey of methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The InChIKey is VMTYPYBVUUICCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O6S/c1-14-4-6-16(26)12-18(14)27-25-28-23(29)22(35-25)11-15-5-8-19(21(10-15)31-2)33-13-17-7-9-20(34-17)24(30)32-3/h4-12H,13H2,1-3H3,(H,27,28,29).

What are the key properties of methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 512.97 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 135536887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).