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

C15H18FNO3S — CID 69024289

IUPACethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(CSC2=NOC(C)(C)C2)c(F)c1
InChIInChI=1S/C15H18FNO3S/c1-4-19-14(18)10-5-6-11(12(16)7-10)9-21-13-8-15(2,3)20-17-13/h5-7H,4,8-9H2,1-3H3
InChIKeyGAHLGTDIPHOTEQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.75
Rot. Bonds4

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

ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate (PubChem CID 69024289) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate
PubChem CID69024289
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Nameethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(CSC2=NOC(C)(C)C2)c(F)c1
InChIInChI=1S/C15H18FNO3S/c1-4-19-14(18)10-5-6-11(12(16)7-10)9-21-13-8-15(2,3)20-17-13/h5-7H,4,8-9H2,1-3H3
InChIKeyGAHLGTDIPHOTEQ-UHFFFAOYSA-N
XLogP3.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate (CID 69024289) is ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate is CCOC(=O)c1ccc(CSC2=NOC(C)(C)C2)c(F)c1.
What is the InChIKey of ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate?
The InChIKey is GAHLGTDIPHOTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-4-19-14(18)10-5-6-11(12(16)7-10)9-21-13-8-15(2,3)20-17-13/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate?
ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfanylmethyl]-3-fluorobenzoate is sourced from PubChem (CID 69024289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).