1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone

C13H11FN2OS2 — CID 166512163

IUPAC1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nccs1)N1Cc2cccc(F)c2C1
InChIInChI=1S/C13H11FN2OS2/c14-11-3-1-2-9-6-16(7-10(9)11)12(17)8-19-13-15-4-5-18-13/h1-5H,6-8H2
InChIKeyGQOCPXWKTGQVEX-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.92
Rot. Bonds3

About 1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone

1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (PubChem CID 166512163) has the molecular formula C13H11FN2OS2 and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
PubChem CID166512163
Molecular FormulaC13H11FN2OS2
Molecular Weight294.38 g/mol
Exact Mass294.03
IUPAC Name1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
SMILESO=C(CSc1nccs1)N1Cc2cccc(F)c2C1
InChIInChI=1S/C13H11FN2OS2/c14-11-3-1-2-9-6-16(7-10(9)11)12(17)8-19-13-15-4-5-18-13/h1-5H,6-8H2
InChIKeyGQOCPXWKTGQVEX-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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Related Compounds

2-(2,6-Difluorophenyl)-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 16728000
1-[4-(1,3-Dihydroisoindol-2-yl)-4-oxobutyl]-3-(1,3-thiazol-2-ylmethyl)urea
CID 72137147
2-(2-Fluorophenyl)-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 337845
2-(4-Fluorophenyl)-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 11842552
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one
CID 121481354
(5R)-5-[[(2-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078092
(5R)-5-[[(4-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078106
(5R)-5-[[(3-fluorophenyl)methylamino]methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078145
(Z)-2-fluoro-N-methyl-N-(1-phenylbutyl)-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 164531435
1-(5-Fluoro-1,3-dihydro-2H-isoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
CID 166512122
1-(5,6-Difluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
CID 166512123
1-(5-Fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 166512134

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone (CID 166512163) is 1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is O=C(CSc1nccs1)N1Cc2cccc(F)c2C1.
What is the InChIKey of 1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
The InChIKey is GQOCPXWKTGQVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS2/c14-11-3-1-2-9-6-16(7-10(9)11)12(17)8-19-13-15-4-5-18-13/h1-5H,6-8H2.
What are the key properties of 1-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone?
1-(4-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-(4-fluoro-1,3-dihydroisoindol-2-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 166512163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).