methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C30H23ClN2O4S — CID 2472888

About methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2472888) has the molecular formula C30H23ClN2O4S and a molecular weight of 543.04 g/mol. Its IUPAC name is methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 2472888
• Molecular Formula: C30H23ClN2O4S
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.11
• IUPAC Name: methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: CCCc1ccc(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H23ClN2O4S/c1-3-4-19-5-9-21(10-6-19)27(34)25(18-32)29-33(24-15-13-23(31)14-16-24)28(35)26(38-29)17-20-7-11-22(12-8-20)30(36)37-2/h5-17H,3-4H2,1-2H3/b26-17-,29-25-
• InChIKey: LVMXGGCUFGKRRU-QENNLLAESA-N
• XLogP: 4.68
• TPSA: 89.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2472888) is methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is CCCc1ccc(C(=O)/C(C#N)=c2\s/c(=C\c3ccc(C(=O)OC)cc3)c(=O)n2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is LVMXGGCUFGKRRU-QENNLLAESA-N. The full InChI is InChI=1S/C30H23ClN2O4S/c1-3-4-19-5-9-21(10-6-19)27(34)25(18-32)29-33(24-15-13-23(31)14-16-24)28(35)26(38-29)17-20-7-11-22(12-8-20)30(36)37-2/h5-17H,3-4H2,1-2H3/b26-17-,29-25-.

What are the key properties of methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 543.04 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2472888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).