1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C14H13FN2OS2 — CID 166512134

IUPAC1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1cnc(SCC(=O)N2Cc3ccc(F)cc3C2)s1
InChIInChI=1S/C14H13FN2OS2/c1-9-5-16-14(20-9)19-8-13(18)17-6-10-2-3-12(15)4-11(10)7-17/h2-5H,6-8H2,1H3
InChIKeyHYYISVDTNBXCOG-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.23
Rot. Bonds3

About 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 166512134) has the molecular formula C14H13FN2OS2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
PubChem CID166512134
Molecular FormulaC14H13FN2OS2
Molecular Weight308.40 g/mol
Exact Mass308.05
IUPAC Name1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1cnc(SCC(=O)N2Cc3ccc(F)cc3C2)s1
InChIInChI=1S/C14H13FN2OS2/c1-9-5-16-14(20-9)19-8-13(18)17-6-10-2-3-12(15)4-11(10)7-17/h2-5H,6-8H2,1H3
InChIKeyHYYISVDTNBXCOG-UHFFFAOYSA-N
XLogP3.23
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.23
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-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 166512134) is 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is Cc1cnc(SCC(=O)N2Cc3ccc(F)cc3C2)s1.
What is the InChIKey of 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The InChIKey is HYYISVDTNBXCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS2/c1-9-5-16-14(20-9)19-8-13(18)17-6-10-2-3-12(15)4-11(10)7-17/h2-5H,6-8H2,1H3.
What are the key properties of 1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 308.40 g/mol, XLogP of 3.23, 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-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 166512134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).