1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

C22H17FN4OS2 — CID 982591

IUPAC1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H17FN4OS2/c1-13-11-15(14(2)26(13)17-8-4-3-7-16(17)23)19(28)12-29-21-24-25-22-27(21)18-9-5-6-10-20(18)30-22/h3-11H,12H2,1-2H3
InChIKeyQJHYRJGLRCSKLD-UHFFFAOYSA-N
MW436.54 g/mol
LogP5.47
Rot. Bonds5

About 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (PubChem CID 982591) has the molecular formula C22H17FN4OS2 and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
PubChem CID982591
Molecular FormulaC22H17FN4OS2
Molecular Weight436.54 g/mol
Exact Mass436.08
IUPAC Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1-c1ccccc1F
InChIInChI=1S/C22H17FN4OS2/c1-13-11-15(14(2)26(13)17-8-4-3-7-16(17)23)19(28)12-29-21-24-25-22-27(21)18-9-5-6-10-20(18)30-22/h3-11H,12H2,1-2H3
InChIKeyQJHYRJGLRCSKLD-UHFFFAOYSA-N
XLogP5.47
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (CID 982591) is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1-c1ccccc1F.
What is the InChIKey of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The InChIKey is QJHYRJGLRCSKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4OS2/c1-13-11-15(14(2)26(13)17-8-4-3-7-16(17)23)19(28)12-29-21-24-25-22-27(21)18-9-5-6-10-20(18)30-22/h3-11H,12H2,1-2H3.
What are the key properties of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone has a molecular weight of 436.54 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 982591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).