[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate

C21H18FNO3S2 — CID 8879863

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCc1c(COC(=O)c2ccc(C3SCCS3)cc2)noc1-c1ccc(F)cc1
InChIInChI=1S/C21H18FNO3S2/c1-13-18(23-26-19(13)14-6-8-17(22)9-7-14)12-25-20(24)15-2-4-16(5-3-15)21-27-10-11-28-21/h2-9,21H,10-12H2,1H3
InChIKeyYWYHEEHYVHPIPE-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.62
Rot. Bonds5

About [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 8879863) has the molecular formula C21H18FNO3S2 and a molecular weight of 415.51 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID8879863
Molecular FormulaC21H18FNO3S2
Molecular Weight415.51 g/mol
Exact Mass415.07
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCc1c(COC(=O)c2ccc(C3SCCS3)cc2)noc1-c1ccc(F)cc1
InChIInChI=1S/C21H18FNO3S2/c1-13-18(23-26-19(13)14-6-8-17(22)9-7-14)12-25-20(24)15-2-4-16(5-3-15)21-27-10-11-28-21/h2-9,21H,10-12H2,1H3
InChIKeyYWYHEEHYVHPIPE-UHFFFAOYSA-N
XLogP5.62
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate (CID 8879863) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate is Cc1c(COC(=O)c2ccc(C3SCCS3)cc2)noc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is YWYHEEHYVHPIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3S2/c1-13-18(23-26-19(13)14-6-8-17(22)9-7-14)12-25-20(24)15-2-4-16(5-3-15)21-27-10-11-28-21/h2-9,21H,10-12H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 415.51 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 8879863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).