2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione

C21H19N3O3S — CID 46675691

IUPAC2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2ccnc2SCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-27-16-9-7-15(8-10-16)23-13-11-22-21(23)28-14-4-12-24-19(25)17-5-2-3-6-18(17)20(24)26/h2-3,5-11,13H,4,12,14H2,1H3
InChIKeyPJMLLDHJWQDPPQ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.66
Rot. Bonds7

About 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione

2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione (PubChem CID 46675691) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
PubChem CID46675691
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2ccnc2SCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19N3O3S/c1-27-16-9-7-15(8-10-16)23-13-11-22-21(23)28-14-4-12-24-19(25)17-5-2-3-6-18(17)20(24)26/h2-3,5-11,13H,4,12,14H2,1H3
InChIKeyPJMLLDHJWQDPPQ-UHFFFAOYSA-N
XLogP3.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-fluorophenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione
CID 30001434
5-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpentan-2-one
CID 134005509
2-[3-(2-methoxyacridin-9-yl)sulfanylpropyl]isoindole-1,3-dione
CID 53475925
2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3979069
N-(2-methoxyphenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 3636346
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 40661404
N-[2-(2-methoxyphenyl)ethyl]-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 40661407
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 18161950
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4120310
2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2699613
4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
CID 5233179

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione (CID 46675691) is 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione is COc1ccc(-n2ccnc2SCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?
The InChIKey is PJMLLDHJWQDPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-27-16-9-7-15(8-10-16)23-13-11-22-21(23)28-14-4-12-24-19(25)17-5-2-3-6-18(17)20(24)26/h2-3,5-11,13H,4,12,14H2,1H3.
What are the key properties of 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione?
2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione has a molecular weight of 393.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 46675691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).