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

C23H25N3O2S — CID 91278477

IUPAC(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane
SMILESCC.CC.O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1
InChIInChI=1S/C19H13N3O2S.2C2H6/c23-18-16(25-19(24)20-18)11-14-12-22(15-9-5-2-6-10-15)21-17(14)13-7-3-1-4-8-13;2*1-2/h1-12H,(H,20,23,24);2*1-2H3/b16-11-;;
InChIKeyLXQOCJLICBJWSR-BAJNHPLUSA-N
MW407.54 g/mol
LogP5.92
Rot. Bonds3

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

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane (PubChem CID 91278477) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane.

Molecular Properties

Compound Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane
PubChem CID91278477
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane
SMILESCC.CC.O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1
InChIInChI=1S/C19H13N3O2S.2C2H6/c23-18-16(25-19(24)20-18)11-14-12-22(15-9-5-2-6-10-15)21-17(14)13-7-3-1-4-8-13;2*1-2/h1-12H,(H,20,23,24);2*1-2H3/b16-11-;;
InChIKeyLXQOCJLICBJWSR-BAJNHPLUSA-N
XLogP5.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
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)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane?
The IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane (CID 91278477) is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane.
What is the SMILES notation for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane?
The canonical SMILES for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane is CC.CC.O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1.
What is the InChIKey of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane?
The InChIKey is LXQOCJLICBJWSR-BAJNHPLUSA-N. The full InChI is InChI=1S/C19H13N3O2S.2C2H6/c23-18-16(25-19(24)20-18)11-14-12-22(15-9-5-2-6-10-15)21-17(14)13-7-3-1-4-8-13;2*1-2/h1-12H,(H,20,23,24);2*1-2H3/b16-11-;;.
What are the key properties of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane?
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane has a molecular weight of 407.54 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane is sourced from PubChem (CID 91278477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).