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

C14H15FN2O3S — CID 106924169

IUPACethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(Sc2nc(C)c(C)o2)c(F)cc1N
InChIInChI=1S/C14H15FN2O3S/c1-4-19-13(18)9-5-12(10(15)6-11(9)16)21-14-17-7(2)8(3)20-14/h5-6H,4,16H2,1-3H3
InChIKeyCENBMJSOCLHHOF-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.34
Rot. Bonds4

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

ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate (PubChem CID 106924169) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
PubChem CID106924169
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Nameethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(Sc2nc(C)c(C)o2)c(F)cc1N
InChIInChI=1S/C14H15FN2O3S/c1-4-19-13(18)9-5-12(10(15)6-11(9)16)21-14-17-7(2)8(3)20-14/h5-6H,4,16H2,1-3H3
InChIKeyCENBMJSOCLHHOF-UHFFFAOYSA-N
XLogP3.34
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.34
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

2-Amino-5-(1,3-benzoxazol-2-ylsulfanyl)-4-fluorobenzoic acid
CID 61992752
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluoro-2-nitrobenzoic acid
CID 106921214
2-Amino-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
CID 106921248
5-Amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-fluorobenzoic acid
CID 106921757
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
Ethyl 2-amino-4-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924142
Methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate
CID 106924160
2-Amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzamide
CID 106924176
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate?
The IUPAC name of ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate (CID 106924169) is ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate is CCOC(=O)c1cc(Sc2nc(C)c(C)o2)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate?
The InChIKey is CENBMJSOCLHHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-4-19-13(18)9-5-12(10(15)6-11(9)16)21-14-17-7(2)8(3)20-14/h5-6H,4,16H2,1-3H3.
What are the key properties of ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate?
ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate has a molecular weight of 310.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-fluorobenzoate is sourced from PubChem (CID 106924169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).