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

C14H14FNO3S — CID 103749399

IUPACmethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2nc(C)c(C)o2)cc1F
InChIInChI=1S/C14H14FNO3S/c1-8-9(2)19-14(16-8)20-7-10-4-5-11(12(15)6-10)13(17)18-3/h4-6H,7H2,1-3H3
InChIKeySNGCCSBIYNIJEK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.51
Rot. Bonds4

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

methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate (PubChem CID 103749399) has the molecular formula C14H14FNO3S and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate
PubChem CID103749399
Molecular FormulaC14H14FNO3S
Molecular Weight295.34 g/mol
Exact Mass295.07
IUPAC Namemethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CSc2nc(C)c(C)o2)cc1F
InChIInChI=1S/C14H14FNO3S/c1-8-9(2)19-14(16-8)20-7-10-4-5-11(12(15)6-10)13(17)18-3/h4-6H,7H2,1-3H3
InChIKeySNGCCSBIYNIJEK-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 ≤ 500295.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Methyl 4-(4-{[(2-methoxy-2-oxoethyl)sulfanyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
CID 16027884
({[2-(3-Fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetic acid
CID 20967145
2-[[5-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
CID 50898053
2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
CID 121359954
Ethyl 5-benzyl-2-methylsulfanyl-1,3-oxazole-4-carboxylate
CID 5323654
2-Methylsulfanyl-5-phenyl-oxazole-4-carboxylic acid ethyl ester
CID 5323655
2-({[2-(2-Fluorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)acetic acid
CID 20967143
5-(4-Fluoro-Phenyl)-2-Methylsulfanyl-4-(2,2,2-Trifluoro-Ethoxymethyl)-Oxazole
CID 18700398
[5-(4-Fluoro-phenyl)-2-methylsulfanyl-oxazol-4-yl]-methanol
CID 18700449
5-(4-Fluorophenyl)-2-methylsulfanyl-1,3-oxazole-4-carboxylic acid
CID 18700464
2-[[4-(4-Fluorophenyl)-5-(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 21408641
2-[[4,5-Bis(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid
CID 21409086

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate (CID 103749399) is methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate is COC(=O)c1ccc(CSc2nc(C)c(C)o2)cc1F.
What is the InChIKey of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate?
The InChIKey is SNGCCSBIYNIJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-8-9(2)19-14(16-8)20-7-10-4-5-11(12(15)6-10)13(17)18-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate?
methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate has a molecular weight of 295.34 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 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoate is sourced from PubChem (CID 103749399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).