methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate

C27H17Cl2N3O4S — CID 4676891

About methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4676891) has the molecular formula C27H17Cl2N3O4S and a molecular weight of 550.42 g/mol. Its IUPAC name is methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 4676891
• Molecular Formula: C27H17Cl2N3O4S
• Molecular Weight: 550.42 g/mol
• Exact Mass: 549.03
• IUPAC Name: methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=c2sc(=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C27H17Cl2N3O4S/c1-36-27(35)17-9-7-16(8-10-17)13-23-25(34)32(19-5-3-2-4-6-19)26(37-23)20(15-30)24(33)31-22-12-11-18(28)14-21(22)29/h2-14H,1H3,(H,31,33)
• InChIKey: XMBZLJPBTAIJTQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 101.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4676891) is methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=c2sc(=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)n(-c3ccccc3)c2=O)cc1.

What is the InChIKey of methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is XMBZLJPBTAIJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N3O4S/c1-36-27(35)17-9-7-16(8-10-17)13-23-25(34)32(19-5-3-2-4-6-19)26(37-23)20(15-30)24(33)31-22-12-11-18(28)14-21(22)29/h2-14H,1H3,(H,31,33).

What are the key properties of methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 550.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[1-cyano-2-(2,4-dichloroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4676891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).