ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate

C19H17FN2O4S — CID 21253410

IUPACethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC)c(F)c1)c1ccc2nsnc2c1
InChIInChI=1S/C19H17FN2O4S/c1-3-26-19(24)13(11-4-6-15-16(9-11)22-27-21-15)10-17(23)12-5-7-18(25-2)14(20)8-12/h4-9,13H,3,10H2,1-2H3
InChIKeyJURXQABGGMNUGQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.76
Rot. Bonds7

About ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate

ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate (PubChem CID 21253410) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
PubChem CID21253410
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Nameethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC)c(F)c1)c1ccc2nsnc2c1
InChIInChI=1S/C19H17FN2O4S/c1-3-26-19(24)13(11-4-6-15-16(9-11)22-27-21-15)10-17(23)12-5-7-18(25-2)14(20)8-12/h4-9,13H,3,10H2,1-2H3
InChIKeyJURXQABGGMNUGQ-UHFFFAOYSA-N
XLogP3.76
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate (CID 21253410) is ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate is CCOC(=O)C(CC(=O)c1ccc(OC)c(F)c1)c1ccc2nsnc2c1.
What is the InChIKey of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is JURXQABGGMNUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-3-26-19(24)13(11-4-6-15-16(9-11)22-27-21-15)10-17(23)12-5-7-18(25-2)14(20)8-12/h4-9,13H,3,10H2,1-2H3.
What are the key properties of ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 388.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 21253410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).