5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C14H8FN3O2S — CID 90714732

IUPAC5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(F)cc2-c2cnccn2)S1
InChIInChI=1S/C14H8FN3O2S/c15-9-2-1-8(5-12-13(19)18-14(20)21-12)10(6-9)11-7-16-3-4-17-11/h1-7H,(H,18,19,20)
InChIKeyYBIKYIAKVZHGMI-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.61
Rot. Bonds2

About 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 90714732) has the molecular formula C14H8FN3O2S and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID90714732
Molecular FormulaC14H8FN3O2S
Molecular Weight301.30 g/mol
Exact Mass301.03
IUPAC Name5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(F)cc2-c2cnccn2)S1
InChIInChI=1S/C14H8FN3O2S/c15-9-2-1-8(5-12-13(19)18-14(20)21-12)10(6-9)11-7-16-3-4-17-11/h1-7H,(H,18,19,20)
InChIKeyYBIKYIAKVZHGMI-UHFFFAOYSA-N
XLogP2.61
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.61
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 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 90714732) is 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(F)cc2-c2cnccn2)S1.
What is the InChIKey of 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YBIKYIAKVZHGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3O2S/c15-9-2-1-8(5-12-13(19)18-14(20)21-12)10(6-9)11-7-16-3-4-17-11/h1-7H,(H,18,19,20).
What are the key properties of 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 301.30 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-pyrazin-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90714732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).