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

C19H21FN2O4S2 — CID 90326010

IUPACO-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1c(C(=O)NCC2CCOC2)noc1Cc1cccc(F)c1
InChIInChI=1S/C19H21FN2O4S2/c1-28-19(27)25-11-15-16(8-12-3-2-4-14(20)7-12)26-22-17(15)18(23)21-9-13-5-6-24-10-13/h2-4,7,13H,5-6,8-11H2,1H3,(H,21,23)
InChIKeyPWUPAUGPFREKEI-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.34
Rot. Bonds7

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

O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate (PubChem CID 90326010) has the molecular formula C19H21FN2O4S2 and a molecular weight of 424.52 g/mol. Its IUPAC name is O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
PubChem CID90326010
Molecular FormulaC19H21FN2O4S2
Molecular Weight424.52 g/mol
Exact Mass424.09
IUPAC NameO-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1c(C(=O)NCC2CCOC2)noc1Cc1cccc(F)c1
InChIInChI=1S/C19H21FN2O4S2/c1-28-19(27)25-11-15-16(8-12-3-2-4-14(20)7-12)26-22-17(15)18(23)21-9-13-5-6-24-10-13/h2-4,7,13H,5-6,8-11H2,1H3,(H,21,23)
InChIKeyPWUPAUGPFREKEI-UHFFFAOYSA-N
XLogP3.34
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate (CID 90326010) is O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate is CSC(=S)OCc1c(C(=O)NCC2CCOC2)noc1Cc1cccc(F)c1.
What is the InChIKey of O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The InChIKey is PWUPAUGPFREKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S2/c1-28-19(27)25-11-15-16(8-12-3-2-4-14(20)7-12)26-22-17(15)18(23)21-9-13-5-6-24-10-13/h2-4,7,13H,5-6,8-11H2,1H3,(H,21,23).
What are the key properties of O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate has a molecular weight of 424.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[5-[(3-fluorophenyl)methyl]-3-(oxolan-3-ylmethylcarbamoyl)-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 90326010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).