(5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

C26H19N3O2S — CID 18809483

IUPAC(5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H19N3O2S/c30-25-23(32-26(31)28(25)17-19-10-4-1-5-11-19)16-21-18-29(22-14-8-3-9-15-22)27-24(21)20-12-6-2-7-13-20/h1-16,18H,17H2/b23-16-
InChIKeyXVJUXGFSSNMVJL-KQWNVCNZSA-N
MW437.52 g/mol
LogP5.78
Rot. Bonds5

About (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18809483) has the molecular formula C26H19N3O2S and a molecular weight of 437.52 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18809483
Molecular FormulaC26H19N3O2S
Molecular Weight437.52 g/mol
Exact Mass437.12
IUPAC Name(5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H19N3O2S/c30-25-23(32-26(31)28(25)17-19-10-4-1-5-11-19)16-21-18-29(22-14-8-3-9-15-22)27-24(21)20-12-6-2-7-13-20/h1-16,18H,17H2/b23-16-
InChIKeyXVJUXGFSSNMVJL-KQWNVCNZSA-N
XLogP5.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18809483) is (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XVJUXGFSSNMVJL-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H19N3O2S/c30-25-23(32-26(31)28(25)17-19-10-4-1-5-11-19)16-21-18-29(22-14-8-3-9-15-22)27-24(21)20-12-6-2-7-13-20/h1-16,18H,17H2/b23-16-.
What are the key properties of (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 437.52 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18809483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).