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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Related Compounds

(5Z)-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5289247
(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 5967294
AS-605240
CID 10377751
5-(6-Quinoxalinylmethylidene)thiazolidine-2,4-dione
CID 24906273
2-[2,4-dioxo-5-(2-pyridinylmethylene)-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1810570
3-(2-Phenylethyl)-5-(2-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 2047913
(2E,5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135493319
(2E,5Z)-5-(3-fluorobenzylidene)-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135506644
3-[(5Z)-5-(2-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(pyridin-3-yl)propanamide
CID 1370541
3-(5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-N-pyridin-3-yl-propionamide
CID 1390313
2-[2,4-dioxo-5-(2-pyridinylmethylene)-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 1810834
2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 5809710

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).