methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate

C14H14FNO3S — CID 84595505

IUPACmethyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1SCc1nc(C)c(C)o1
InChIInChI=1S/C14H14FNO3S/c1-8-9(2)19-13(16-8)7-20-12-6-10(15)4-5-11(12)14(17)18-3/h4-6H,7H2,1-3H3
InChIKeyDDBQCVCXECIDIF-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate

methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate (PubChem CID 84595505) has the molecular formula C14H14FNO3S and a molecular weight of 295.33 g/mol. Its IUPAC name is methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate
PubChem CID84595505
Molecular FormulaC14H14FNO3S
Molecular Weight295.33 g/mol
Exact Mass295.07
IUPAC Namemethyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1SCc1nc(C)c(C)o1
InChIInChI=1S/C14H14FNO3S/c1-8-9(2)19-13(16-8)7-20-12-6-10(15)4-5-11(12)14(17)18-3/h4-6H,7H2,1-3H3
InChIKeyDDBQCVCXECIDIF-UHFFFAOYSA-N
XLogP3.51
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate (CID 84595505) is methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1SCc1nc(C)c(C)o1.
What is the InChIKey of methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate?
The InChIKey is DDBQCVCXECIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-8-9(2)19-13(16-8)7-20-12-6-10(15)4-5-11(12)14(17)18-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate?
methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate has a molecular weight of 295.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate is sourced from PubChem (CID 84595505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).