(2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one

C31H25ClN4O2S — CID 7994982

About (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one

(2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 7994982) has the molecular formula C31H25ClN4O2S and a molecular weight of 553.09 g/mol. Its IUPAC name is (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 7994982
• Molecular Formula: C31H25ClN4O2S
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.14
• IUPAC Name: (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=c2s/c(=C3/C(=O)N(c4ccc(Cl)cc4)N=C3C)n(-c3ccccc3)c2=O)C=Cc2cc(C)ccc21
• InChI: InChI=1S/C31H25ClN4O2S/c1-4-34-25-16-10-19(2)18-21(25)11-17-26(34)28-30(38)35(23-8-6-5-7-9-23)31(39-28)27-20(3)33-36(29(27)37)24-14-12-22(32)13-15-24/h5-18H,4H2,1-3H3/b28-26?,31-27+
• InChIKey: GELJRFPDYNMEQG-HNJIEVQWSA-N
• XLogP: 5.10
• TPSA: 57.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one (CID 7994982) is (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one is CCN1C(=c2s/c(=C3/C(=O)N(c4ccc(Cl)cc4)N=C3C)n(-c3ccccc3)c2=O)C=Cc2cc(C)ccc21.

What is the InChIKey of (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

The InChIKey is GELJRFPDYNMEQG-HNJIEVQWSA-N. The full InChI is InChI=1S/C31H25ClN4O2S/c1-4-34-25-16-10-19(2)18-21(25)11-17-26(34)28-30(38)35(23-8-6-5-7-9-23)31(39-28)27-20(3)33-36(29(27)37)24-14-12-22(32)13-15-24/h5-18H,4H2,1-3H3/b28-26?,31-27+.

What are the key properties of (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?

(2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 553.09 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-5-(1-ethyl-6-methylquinolin-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 7994982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).