3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C16H15FN2O4S2 — CID 170081911

IUPAC3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESCC(SC1CS1)c1cc(F)cc2c1oc(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C16H15FN2O4S2/c1-7(25-13-6-24-13)9-4-8(17)5-11-14(9)23-16(22)19(11)10-2-3-12(20)18-15(10)21/h4-5,7,10,13H,2-3,6H2,1H3,(H,18,20,21)
InChIKeyDLPJGKRWXSETPP-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.58
Rot. Bonds4

About 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 170081911) has the molecular formula C16H15FN2O4S2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
PubChem CID170081911
Molecular FormulaC16H15FN2O4S2
Molecular Weight382.44 g/mol
Exact Mass382.05
IUPAC Name3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
SMILESCC(SC1CS1)c1cc(F)cc2c1oc(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C16H15FN2O4S2/c1-7(25-13-6-24-13)9-4-8(17)5-11-14(9)23-16(22)19(11)10-2-3-12(20)18-15(10)21/h4-5,7,10,13H,2-3,6H2,1H3,(H,18,20,21)
InChIKeyDLPJGKRWXSETPP-UHFFFAOYSA-N
XLogP2.58
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-(6-methylsulfanyl-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155484473
3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 176558678
2-methylbutane;3-(2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 167594496
3-(7-hydroxy-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155177543
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 138695883
3-(6-amino-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 170777922
3-(2-oxo-4-propan-2-yl-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 163611115
5-fluoro-3-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-yl-1,3-benzoxazol-2-one
CID 170079780
3-[6-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 156858542
(3S)-3-[6-(2-methylbutan-2-yl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione;molecular hydrogen
CID 163252926
3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 171781790
3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 176736401

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 170081911) is 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CC(SC1CS1)c1cc(F)cc2c1oc(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
The InChIKey is DLPJGKRWXSETPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S2/c1-7(25-13-6-24-13)9-4-8(17)5-11-14(9)23-16(22)19(11)10-2-3-12(20)18-15(10)21/h4-5,7,10,13H,2-3,6H2,1H3,(H,18,20,21).
What are the key properties of 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione?
3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 382.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-oxo-7-[1-(thiiran-2-ylsulfanyl)ethyl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170081911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).