2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione

C26H20N2O3S — CID 3646848

IUPAC2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C26H20N2O3S/c29-24-20-14-7-8-15-21(20)25(30)28(24)16-9-17-32-26-27-22(18-10-3-1-4-11-18)23(31-26)19-12-5-2-6-13-19/h1-8,10-15H,9,16-17H2
InChIKeyOKCRPKLUUJYQTQ-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.79
Rot. Bonds7

About 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione

2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione (PubChem CID 3646848) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione
PubChem CID3646848
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C26H20N2O3S/c29-24-20-14-7-8-15-21(20)25(30)28(24)16-9-17-32-26-27-22(18-10-3-1-4-11-18)23(31-26)19-12-5-2-6-13-19/h1-8,10-15H,9,16-17H2
InChIKeyOKCRPKLUUJYQTQ-UHFFFAOYSA-N
XLogP5.79
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.79
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione (CID 3646848) is 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione?
The InChIKey is OKCRPKLUUJYQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c29-24-20-14-7-8-15-21(20)25(30)28(24)16-9-17-32-26-27-22(18-10-3-1-4-11-18)23(31-26)19-12-5-2-6-13-19/h1-8,10-15H,9,16-17H2.
What are the key properties of 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione?
2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione has a molecular weight of 440.52 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 3646848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).