ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate

C20H19FN2O4S — CID 21253407

IUPACethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC)c(F)c1)c1cc(C)c2nsnc2c1
InChIInChI=1S/C20H19FN2O4S/c1-4-27-20(25)14(13-7-11(2)19-16(9-13)22-28-23-19)10-17(24)12-5-6-18(26-3)15(21)8-12/h5-9,14H,4,10H2,1-3H3
InChIKeyVEOXRWBFPKDBOO-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.07
Rot. Bonds7

About ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate

ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate (PubChem CID 21253407) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate
PubChem CID21253407
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Nameethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate
SMILESCCOC(=O)C(CC(=O)c1ccc(OC)c(F)c1)c1cc(C)c2nsnc2c1
InChIInChI=1S/C20H19FN2O4S/c1-4-27-20(25)14(13-7-11(2)19-16(9-13)22-28-23-19)10-17(24)12-5-6-18(26-3)15(21)8-12/h5-9,14H,4,10H2,1-3H3
InChIKeyVEOXRWBFPKDBOO-UHFFFAOYSA-N
XLogP4.07
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate (CID 21253407) is ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate is CCOC(=O)C(CC(=O)c1ccc(OC)c(F)c1)c1cc(C)c2nsnc2c1.
What is the InChIKey of ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate?
The InChIKey is VEOXRWBFPKDBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-4-27-20(25)14(13-7-11(2)19-16(9-13)22-28-23-19)10-17(24)12-5-6-18(26-3)15(21)8-12/h5-9,14H,4,10H2,1-3H3.
What are the key properties of ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate?
ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate has a molecular weight of 402.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2,1,3-benzothiadiazol-6-yl)-4-oxobutanoate is sourced from PubChem (CID 21253407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).