2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one

C31H25F3N4O2S — CID 4616086

About 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one

2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 4616086) has the molecular formula C31H25F3N4O2S and a molecular weight of 574.63 g/mol. Its IUPAC name is 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 4616086
• Molecular Formula: C31H25F3N4O2S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.17
• IUPAC Name: 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1=c1sc(=C2N(C)c3ccccc3C2(C)C)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H25F3N4O2S/c1-18-24(27(39)38(35-18)21-14-10-11-19(17-21)31(32,33)34)29-37(20-12-6-5-7-13-20)28(40)25(41-29)26-30(2,3)22-15-8-9-16-23(22)36(26)4/h5-17H,1-4H3
• InChIKey: SGSDZTHQWBOGOV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 57.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	5.03
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 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one (CID 4616086) is 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one is CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1=c1sc(=C2N(C)c3ccccc3C2(C)C)c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is SGSDZTHQWBOGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O2S/c1-18-24(27(39)38(35-18)21-14-10-11-19(17-21)31(32,33)34)29-37(20-12-6-5-7-13-20)28(40)25(41-29)26-30(2,3)22-15-8-9-16-23(22)36(26)4/h5-17H,1-4H3.

What are the key properties of 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one?

2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 574.63 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4616086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).