ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate

C13H13FN2O3S — CID 106924142

IUPACethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(Sc2nc(C)co2)c(F)cc1N
InChIInChI=1S/C13H13FN2O3S/c1-3-18-12(17)8-4-11(9(14)5-10(8)15)20-13-16-7(2)6-19-13/h4-6H,3,15H2,1-2H3
InChIKeyRTTOFNXSZBKVHU-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.03
Rot. Bonds4

About ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate

ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate (PubChem CID 106924142) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
PubChem CID106924142
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Nameethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cc(Sc2nc(C)co2)c(F)cc1N
InChIInChI=1S/C13H13FN2O3S/c1-3-18-12(17)8-4-11(9(14)5-10(8)15)20-13-16-7(2)6-19-13/h4-6H,3,15H2,1-2H3
InChIKeyRTTOFNXSZBKVHU-UHFFFAOYSA-N
XLogP3.03
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921147
2-Amino-3-fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921185
5-Amino-2-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921610
Ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106924110
Methyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924132
2-Amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 106924148
Methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
CID 106924160
Ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
CID 106924169
Methyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 113893719
2-Amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 113893726
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 113893733
3-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzoic acid
CID 106921171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
The IUPAC name of ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate (CID 106924142) is ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
The canonical SMILES for ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate is CCOC(=O)c1cc(Sc2nc(C)co2)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
The InChIKey is RTTOFNXSZBKVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-3-18-12(17)8-4-11(9(14)5-10(8)15)20-13-16-7(2)6-19-13/h4-6H,3,15H2,1-2H3.
What are the key properties of ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate?
ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate has a molecular weight of 296.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate is sourced from PubChem (CID 106924142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).