2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone

C16H13F5N2OS — CID 58137427

IUPAC2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILES[H]/N=C1/c2ccccc2CN1CC(=O)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C16H13F5N2OS/c17-25(18,19,20,21)13-6-3-5-11(8-13)15(24)10-23-9-12-4-1-2-7-14(12)16(23)22/h1-8,22H,9-10H2/b22-16-
InChIKeyKCNVDLJFPADTTG-JWGURIENSA-N
MW376.35 g/mol
LogP5.37
Rot. Bonds4

About 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone

2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (PubChem CID 58137427) has the molecular formula C16H13F5N2OS and a molecular weight of 376.35 g/mol. Its IUPAC name is 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
PubChem CID58137427
Molecular FormulaC16H13F5N2OS
Molecular Weight376.35 g/mol
Exact Mass376.07
IUPAC Name2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone
SMILES[H]/N=C1/c2ccccc2CN1CC(=O)c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C16H13F5N2OS/c17-25(18,19,20,21)13-6-3-5-11(8-13)15(24)10-23-9-12-4-1-2-7-14(12)16(23)22/h1-8,22H,9-10H2/b22-16-
InChIKeyKCNVDLJFPADTTG-JWGURIENSA-N
XLogP5.37
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.35
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The IUPAC name of 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone (CID 58137427) is 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone.
What is the SMILES notation for 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The canonical SMILES for 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is [H]/N=C1/c2ccccc2CN1CC(=O)c1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
The InChIKey is KCNVDLJFPADTTG-JWGURIENSA-N. The full InChI is InChI=1S/C16H13F5N2OS/c17-25(18,19,20,21)13-6-3-5-11(8-13)15(24)10-23-9-12-4-1-2-7-14(12)16(23)22/h1-8,22H,9-10H2/b22-16-.
What are the key properties of 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone?
2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone has a molecular weight of 376.35 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imino-1H-isoindol-2-yl)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanone is sourced from PubChem (CID 58137427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).