ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate

C15H18FNO2S — CID 79471713

IUPACethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc2ccc(F)cc2s1
InChIInChI=1S/C15H18FNO2S/c1-4-15(5-2,14(18)19-6-3)13-17-11-8-7-10(16)9-12(11)20-13/h7-9H,4-6H2,1-3H3
InChIKeyDQGAGBBFXBZMQE-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.06
Rot. Bonds5

About ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate

ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate (PubChem CID 79471713) has the molecular formula C15H18FNO2S and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate
PubChem CID79471713
Molecular FormulaC15H18FNO2S
Molecular Weight295.38 g/mol
Exact Mass295.10
IUPAC Nameethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1nc2ccc(F)cc2s1
InChIInChI=1S/C15H18FNO2S/c1-4-15(5-2,14(18)19-6-3)13-17-11-8-7-10(16)9-12(11)20-13/h7-9H,4-6H2,1-3H3
InChIKeyDQGAGBBFXBZMQE-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate (CID 79471713) is ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate is CCOC(=O)C(CC)(CC)c1nc2ccc(F)cc2s1.
What is the InChIKey of ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate?
The InChIKey is DQGAGBBFXBZMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2S/c1-4-15(5-2,14(18)19-6-3)13-17-11-8-7-10(16)9-12(11)20-13/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate?
ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate has a molecular weight of 295.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-(6-fluoro-1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 79471713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).