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

C15H14N2O3S — CID 9422565

IUPAC2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCc1nc(SCCN2C(=O)c3ccccc3C2=O)oc1C
InChIInChI=1S/C15H14N2O3S/c1-9-10(2)20-15(16-9)21-8-7-17-13(18)11-5-3-4-6-12(11)14(17)19/h3-6H,7-8H2,1-2H3
InChIKeyCGNDYVBTPNAFCZ-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.68
Rot. Bonds4

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

2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 9422565) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID9422565
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCc1nc(SCCN2C(=O)c3ccccc3C2=O)oc1C
InChIInChI=1S/C15H14N2O3S/c1-9-10(2)20-15(16-9)21-8-7-17-13(18)11-5-3-4-6-12(11)14(17)19/h3-6H,7-8H2,1-2H3
InChIKeyCGNDYVBTPNAFCZ-UHFFFAOYSA-N
XLogP2.68
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 17455138
2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5243208
2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4813620
2-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7633238
2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 3646848
2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4783431
2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 55602967
2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 1259407
2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 20550084
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-phenylacetamide
CID 9456919

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione (CID 9422565) is 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione is Cc1nc(SCCN2C(=O)c3ccccc3C2=O)oc1C.
What is the InChIKey of 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is CGNDYVBTPNAFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-10(2)20-15(16-9)21-8-7-17-13(18)11-5-3-4-6-12(11)14(17)19/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 302.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 9422565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).