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

C20H14ClNO4S — CID 8832483

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

methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 8832483) has the molecular formula C20H14ClNO4S and a molecular weight of 399.86 g/mol. Its IUPAC name is methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 8832483
• Molecular Formula: C20H14ClNO4S
• Molecular Weight: 399.86 g/mol
• Exact Mass: 399.03
• IUPAC Name: methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=c2\s/c(=C\C(=O)c3cccc(Cl)c3)[nH]c2=O)cc1
• InChI: InChI=1S/C20H14ClNO4S/c1-26-20(25)13-7-5-12(6-8-13)9-17-19(24)22-18(27-17)11-16(23)14-3-2-4-15(21)10-14/h2-11H,1H3,(H,22,24)/b17-9-,18-11-
• InChIKey: PKJOXFOSIZSPDY-YYIZJUOFSA-N
• XLogP: 2.37
• TPSA: 76.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.86
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 8832483) is methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=c2\s/c(=C\C(=O)c3cccc(Cl)c3)[nH]c2=O)cc1.

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

The InChIKey is PKJOXFOSIZSPDY-YYIZJUOFSA-N. The full InChI is InChI=1S/C20H14ClNO4S/c1-26-20(25)13-7-5-12(6-8-13)9-17-19(24)22-18(27-17)11-16(23)14-3-2-4-15(21)10-14/h2-11H,1H3,(H,22,24)/b17-9-,18-11-.

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

methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 399.86 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[(2Z)-2-[2-(3-chlorophenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 8832483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).