(2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one

C26H24N4O2S — CID 3095754

IUPAC(2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3C)n(CC)c2=O)C=Cc2ccccc21
InChIInChI=1S/C26H24N4O2S/c1-4-28-20-14-10-9-11-18(20)15-16-21(28)23-25(32)29(5-2)26(33-23)22-17(3)27-30(24(22)31)19-12-7-6-8-13-19/h6-16H,4-5H2,1-3H3/b23-21+,26-22+
InChIKeyXBMRNGWSTKUFSE-HAWGUCPISA-N
MW456.57 g/mol
LogP3.16
Rot. Bonds3

About (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one

(2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3095754) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
PubChem CID3095754
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name(2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3C)n(CC)c2=O)C=Cc2ccccc21
InChIInChI=1S/C26H24N4O2S/c1-4-28-20-14-10-9-11-18(20)15-16-21(28)23-25(32)29(5-2)26(33-23)22-17(3)27-30(24(22)31)19-12-7-6-8-13-19/h6-16H,4-5H2,1-3H3/b23-21+,26-22+
InChIKeyXBMRNGWSTKUFSE-HAWGUCPISA-N
XLogP3.16
TPSA57.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (CID 3095754) is (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is CCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3C)n(CC)c2=O)C=Cc2ccccc21.
What is the InChIKey of (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is XBMRNGWSTKUFSE-HAWGUCPISA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-4-28-20-14-10-9-11-18(20)15-16-21(28)23-25(32)29(5-2)26(33-23)22-17(3)27-30(24(22)31)19-12-7-6-8-13-19/h6-16H,4-5H2,1-3H3/b23-21+,26-22+.
What are the key properties of (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?
(2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 456.57 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3095754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).