2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione

C23H23N3O2S — CID 16601770

IUPAC2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione
SMILESCc1ccc(-n2ccnc2SCCCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C23H23N3O2S/c1-16-9-10-18(15-17(16)2)25-13-11-24-23(25)29-14-6-5-12-26-21(27)19-7-3-4-8-20(19)22(26)28/h3-4,7-11,13,15H,5-6,12,14H2,1-2H3
InChIKeyJGIHVKFMMTUDIM-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.66
Rot. Bonds7

About 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione

2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione (PubChem CID 16601770) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione
PubChem CID16601770
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione
SMILESCc1ccc(-n2ccnc2SCCCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C23H23N3O2S/c1-16-9-10-18(15-17(16)2)25-13-11-24-23(25)29-14-6-5-12-26-21(27)19-7-3-4-8-20(19)22(26)28/h3-4,7-11,13,15H,5-6,12,14H2,1-2H3
InChIKeyJGIHVKFMMTUDIM-UHFFFAOYSA-N
XLogP4.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.66
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-[3-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
CID 30001434
2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
CID 46675691
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-propylacetamide
CID 40657989
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 30802040
N-(benzylcarbamoyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30801985
2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 8894336
2-(4-pyrazol-1-ylbutyl)isoindole-1,3-dione
CID 14662143
3-(N-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]anilino)propanamide
CID 27320070
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 18161956
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46677215
4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
CID 5233179

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione (CID 16601770) is 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione is Cc1ccc(-n2ccnc2SCCCCN2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione?
The InChIKey is JGIHVKFMMTUDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-16-9-10-18(15-17(16)2)25-13-11-24-23(25)29-14-6-5-12-26-21(27)19-7-3-4-8-20(19)22(26)28/h3-4,7-11,13,15H,5-6,12,14H2,1-2H3.
What are the key properties of 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione?
2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione has a molecular weight of 405.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 16601770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).