ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate

C11H9F2NO3S — CID 25219186

IUPACethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(F)c(F)c2o1
InChIInChI=1S/C11H9F2NO3S/c1-2-16-8(15)5-18-11-14-7-4-3-6(12)9(13)10(7)17-11/h3-4H,2,5H2,1H3
InChIKeyNZZXHQBTINITSU-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.76
Rot. Bonds4

About ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate

ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate (PubChem CID 25219186) has the molecular formula C11H9F2NO3S and a molecular weight of 273.26 g/mol. Its IUPAC name is ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate
PubChem CID25219186
Molecular FormulaC11H9F2NO3S
Molecular Weight273.26 g/mol
Exact Mass273.03
IUPAC Nameethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(F)c(F)c2o1
InChIInChI=1S/C11H9F2NO3S/c1-2-16-8(15)5-18-11-14-7-4-3-6(12)9(13)10(7)17-11/h3-4H,2,5H2,1H3
InChIKeyNZZXHQBTINITSU-UHFFFAOYSA-N
XLogP2.76
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate
CID 165346345
(5-fluoroquinolin-8-yl)methyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55649258
ethyl 2-(4-aminoquinazolin-2-yl)sulfanylacetate
CID 45482820
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835978
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
ethyl 2-(7-hydroxy-1,3-benzoxazol-2-yl)acetate
CID 102591089
ethyl 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 864831
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate (CID 25219186) is ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2ccc(F)c(F)c2o1.
What is the InChIKey of ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate?
The InChIKey is NZZXHQBTINITSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3S/c1-2-16-8(15)5-18-11-14-7-4-3-6(12)9(13)10(7)17-11/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate?
ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate has a molecular weight of 273.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 25219186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).