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

C13H13FN2O3S — CID 106924160

IUPACmethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(Sc2nc(C)c(C)o2)c(F)cc1N
InChIInChI=1S/C13H13FN2O3S/c1-6-7(2)19-13(16-6)20-11-4-8(12(17)18-3)10(15)5-9(11)14/h4-5H,15H2,1-3H3
InChIKeyMFFNZQJWXPFOFZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.95
Rot. Bonds3

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

methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate (PubChem CID 106924160) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
PubChem CID106924160
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Namemethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(Sc2nc(C)c(C)o2)c(F)cc1N
InChIInChI=1S/C13H13FN2O3S/c1-6-7(2)19-13(16-6)20-11-4-8(12(17)18-3)10(15)5-9(11)14/h4-5H,15H2,1-3H3
InChIKeyMFFNZQJWXPFOFZ-UHFFFAOYSA-N
XLogP2.95
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate (CID 106924160) is methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate is COC(=O)c1cc(Sc2nc(C)c(C)o2)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate?
The InChIKey is MFFNZQJWXPFOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-6-7(2)19-13(16-6)20-11-4-8(12(17)18-3)10(15)5-9(11)14/h4-5H,15H2,1-3H3.
What are the key properties of methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate?
methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate has a molecular weight of 296.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate is sourced from PubChem (CID 106924160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).