2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione

C20H16FN3O2S — CID 30001434

IUPAC2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCSc1nccn1-c1cccc(F)c1
InChIInChI=1S/C20H16FN3O2S/c21-14-5-3-6-15(13-14)23-11-9-22-20(23)27-12-4-10-24-18(25)16-7-1-2-8-17(16)19(24)26/h1-3,5-9,11,13H,4,10,12H2
InChIKeyAKLHBPNBVQUJHR-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.79
Rot. Bonds6

About 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione

2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione (PubChem CID 30001434) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
PubChem CID30001434
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCSc1nccn1-c1cccc(F)c1
InChIInChI=1S/C20H16FN3O2S/c21-14-5-3-6-15(13-14)23-11-9-22-20(23)27-12-4-10-24-18(25)16-7-1-2-8-17(16)19(24)26/h1-3,5-9,11,13H,4,10,12H2
InChIKeyAKLHBPNBVQUJHR-UHFFFAOYSA-N
XLogP3.79
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione
CID 16601770
2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
CID 46675691
2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42956650
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128973
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 8010785
2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134010953
4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
CID 5233179
2-(4-pyrazol-1-ylbutyl)isoindole-1,3-dione
CID 14662143
2-(4-methylpentylsulfanyl)-1-(3-methylphenyl)imidazole
CID 129255839

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione (CID 30001434) is 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCSc1nccn1-c1cccc(F)c1.
What is the InChIKey of 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?
The InChIKey is AKLHBPNBVQUJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c21-14-5-3-6-15(13-14)23-11-9-22-20(23)27-12-4-10-24-18(25)16-7-1-2-8-17(16)19(24)26/h1-3,5-9,11,13H,4,10,12H2.
What are the key properties of 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?
2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione has a molecular weight of 381.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 30001434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).