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

C14H16FNO3S — CID 69024509

IUPACmethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CSC2=NOC(C)(C)C2)c(F)c1
InChIInChI=1S/C14H16FNO3S/c1-14(2)7-12(16-19-14)20-8-10-5-4-9(6-11(10)15)13(17)18-3/h4-6H,7-8H2,1-3H3
InChIKeyRJACNEOUOIFCPX-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.36
Rot. Bonds3

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

methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate (PubChem CID 69024509) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate
PubChem CID69024509
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Namemethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CSC2=NOC(C)(C)C2)c(F)c1
InChIInChI=1S/C14H16FNO3S/c1-14(2)7-12(16-19-14)20-8-10-5-4-9(6-11(10)15)13(17)18-3/h4-6H,7-8H2,1-3H3
InChIKeyRJACNEOUOIFCPX-UHFFFAOYSA-N
XLogP3.36
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate (CID 69024509) is methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate is COC(=O)c1ccc(CSC2=NOC(C)(C)C2)c(F)c1.
What is the InChIKey of methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate?
The InChIKey is RJACNEOUOIFCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-14(2)7-12(16-19-14)20-8-10-5-4-9(6-11(10)15)13(17)18-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate?
methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate has a molecular weight of 297.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate is sourced from PubChem (CID 69024509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).