ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate

C12H12FNO3S — CID 68557564

IUPACethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)sc2ccc(F)cc21
InChIInChI=1S/C12H12FNO3S/c1-2-17-11(15)5-6-14-9-7-8(13)3-4-10(9)18-12(14)16/h3-4,7H,2,5-6H2,1H3
InChIKeyXQLOFCHPFWSKLQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.16
Rot. Bonds4

About ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate

ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate (PubChem CID 68557564) has the molecular formula C12H12FNO3S and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate
PubChem CID68557564
Molecular FormulaC12H12FNO3S
Molecular Weight269.30 g/mol
Exact Mass269.05
IUPAC Nameethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)sc2ccc(F)cc21
InChIInChI=1S/C12H12FNO3S/c1-2-17-11(15)5-6-14-9-7-8(13)3-4-10(9)18-12(14)16/h3-4,7H,2,5-6H2,1H3
InChIKeyXQLOFCHPFWSKLQ-UHFFFAOYSA-N
XLogP2.16
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate (CID 68557564) is ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate is CCOC(=O)CCn1c(=O)sc2ccc(F)cc21.
What is the InChIKey of ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is XQLOFCHPFWSKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S/c1-2-17-11(15)5-6-14-9-7-8(13)3-4-10(9)18-12(14)16/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate?
ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 269.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 68557564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).