1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone

C13H11FN2OS2 — CID 166512122

IUPAC1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nccs1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C13H11FN2OS2/c14-11-2-1-9-6-16(7-10(9)5-11)12(17)8-19-13-15-3-4-18-13/h1-5H,6-8H2
InChIKeyNVUKNGJZPUMDBQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.92
Rot. Bonds3

About 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone

1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (PubChem CID 166512122) has the molecular formula C13H11FN2OS2 and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
PubChem CID166512122
Molecular FormulaC13H11FN2OS2
Molecular Weight294.38 g/mol
Exact Mass294.03
IUPAC Name1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nccs1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C13H11FN2OS2/c14-11-2-1-9-6-16(7-10(9)5-11)12(17)8-19-13-15-3-4-18-13/h1-5H,6-8H2
InChIKeyNVUKNGJZPUMDBQ-UHFFFAOYSA-N
XLogP2.92
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (CID 166512122) is 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is O=C(CSc1nccs1)N1Cc2ccc(F)cc2C1.
What is the InChIKey of 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The InChIKey is NVUKNGJZPUMDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS2/c14-11-2-1-9-6-16(7-10(9)5-11)12(17)8-19-13-15-3-4-18-13/h1-5H,6-8H2.
What are the key properties of 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone has a molecular weight of 294.38 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 166512122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).