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

C15H14N2O3S — CID 20550084

IUPAC2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione
SMILESCc1ncoc1CSCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14N2O3S/c1-10-13(20-9-16-10)8-21-7-6-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-5,9H,6-8H2,1H3
InChIKeyNFWZXKSUQKUCGN-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.51
Rot. Bonds5

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

2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 20550084) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione
PubChem CID20550084
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione
SMILESCc1ncoc1CSCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14N2O3S/c1-10-13(20-9-16-10)8-21-7-6-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-5,9H,6-8H2,1H3
InChIKeyNFWZXKSUQKUCGN-UHFFFAOYSA-N
XLogP2.51
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.51
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-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 8551981
2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 9422565
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(2,2-dimethoxyethylsulfanyl)ethyl]isoindole-1,3-dione
CID 174150019
2-[2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]isoindole-1,3-dione
CID 55352381
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione
CID 23452155
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione (CID 20550084) is 2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione is Cc1ncoc1CSCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is NFWZXKSUQKUCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-13(20-9-16-10)8-21-7-6-17-14(18)11-4-2-3-5-12(11)15(17)19/h2-5,9H,6-8H2,1H3.
What are the key properties of 2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 302.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 20550084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).