(2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one

C31H28N4O3S — CID 3098125

About (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one

(2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3098125) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3098125
• Molecular Formula: C31H28N4O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.19
• IUPAC Name: (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCOC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2/N(C)c3ccccc3C2(C)C)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H28N4O3S/c1-5-38-27-24(28(36)35(32-27)21-16-10-7-11-17-21)30-34(20-14-8-6-9-15-20)29(37)25(39-30)26-31(2,3)22-18-12-13-19-23(22)33(26)4/h6-19H,5H2,1-4H3/b26-25+,30-24+
• InChIKey: YCSJGZFOIWUWJR-RWZJNDCZSA-N
• XLogP: 3.98
• TPSA: 67.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one (CID 3098125) is (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one is CCOC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2/N(C)c3ccccc3C2(C)C)c(=O)n1-c1ccccc1.

What is the InChIKey of (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is YCSJGZFOIWUWJR-RWZJNDCZSA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-5-38-27-24(28(36)35(32-27)21-16-10-7-11-17-21)30-34(20-14-8-6-9-15-20)29(37)25(39-30)26-31(2,3)22-18-12-13-19-23(22)33(26)4/h6-19H,5H2,1-4H3/b26-25+,30-24+.

What are the key properties of (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one?

(2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 536.66 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-2-(3-ethoxy-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-5-(1,3,3-trimethylindol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3098125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).