O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate

C20H22FNO4S — CID 147817197

IUPACO-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate
SMILESCC(=S)OCc1c(C(=O)CCC2CCOC2)noc1Cc1cccc(F)c1
InChIInChI=1S/C20H22FNO4S/c1-13(27)25-12-17-19(10-15-3-2-4-16(21)9-15)26-22-20(17)18(23)6-5-14-7-8-24-11-14/h2-4,9,14H,5-8,10-12H2,1H3
InChIKeyHONQPCDQKXKWQR-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.27
Rot. Bonds8

About O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate

O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate (PubChem CID 147817197) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate.

Molecular Properties

Compound NameO-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate
PubChem CID147817197
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC NameO-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate
SMILESCC(=S)OCc1c(C(=O)CCC2CCOC2)noc1Cc1cccc(F)c1
InChIInChI=1S/C20H22FNO4S/c1-13(27)25-12-17-19(10-15-3-2-4-16(21)9-15)26-22-20(17)18(23)6-5-14-7-8-24-11-14/h2-4,9,14H,5-8,10-12H2,1H3
InChIKeyHONQPCDQKXKWQR-UHFFFAOYSA-N
XLogP4.27
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate?
The IUPAC name of O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate (CID 147817197) is O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate.
What is the SMILES notation for O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate?
The canonical SMILES for O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate is CC(=S)OCc1c(C(=O)CCC2CCOC2)noc1Cc1cccc(F)c1.
What is the InChIKey of O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate?
The InChIKey is HONQPCDQKXKWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-13(27)25-12-17-19(10-15-3-2-4-16(21)9-15)26-22-20(17)18(23)6-5-14-7-8-24-11-14/h2-4,9,14H,5-8,10-12H2,1H3.
What are the key properties of O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate?
O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate has a molecular weight of 391.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[5-[(3-fluorophenyl)methyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] ethanethioate is sourced from PubChem (CID 147817197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).