3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one

C24H17FN2O4S — CID 10127492

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccccc2)cc1F
InChIInChI=1S/C24H17FN2O4S/c1-30-21-10-8-16(13-18(21)25)24(29)17(11-14-5-3-2-4-6-14)22(23(28)31-24)15-7-9-19-20(12-15)27-32-26-19/h2-10,12-13,29H,11H2,1H3
InChIKeyGCFVVJQYXWXXSC-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.24
Rot. Bonds5

About 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one

3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one (PubChem CID 10127492) has the molecular formula C24H17FN2O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one
PubChem CID10127492
Molecular FormulaC24H17FN2O4S
Molecular Weight448.48 g/mol
Exact Mass448.09
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccccc2)cc1F
InChIInChI=1S/C24H17FN2O4S/c1-30-21-10-8-16(13-18(21)25)24(29)17(11-14-5-3-2-4-6-14)22(23(28)31-24)15-7-9-19-20(12-15)27-32-26-19/h2-10,12-13,29H,11H2,1H3
InChIKeyGCFVVJQYXWXXSC-UHFFFAOYSA-N
XLogP4.24
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one (CID 10127492) is 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccccc2)cc1F.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one?
The InChIKey is GCFVVJQYXWXXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S/c1-30-21-10-8-16(13-18(21)25)24(29)17(11-14-5-3-2-4-6-14)22(23(28)31-24)15-7-9-19-20(12-15)27-32-26-19/h2-10,12-13,29H,11H2,1H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one has a molecular weight of 448.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-4-benzyl-5-(3-fluoro-4-methoxyphenyl)-5-hydroxyfuran-2-one is sourced from PubChem (CID 10127492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).