3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C25H19FN2O5S — CID 15410458

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C25H19FN2O5S/c1-31-17-7-5-16(6-8-17)25(30)18(11-14-3-10-22(32-2)19(26)12-14)23(24(29)33-25)15-4-9-20-21(13-15)28-34-27-20/h3-10,12-13,30H,11H2,1-2H3
InChIKeyAEVSGDOKRSHKQJ-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.25
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 15410458) has the molecular formula C25H19FN2O5S and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID15410458
Molecular FormulaC25H19FN2O5S
Molecular Weight478.50 g/mol
Exact Mass478.10
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C25H19FN2O5S/c1-31-17-7-5-16(6-8-17)25(30)18(11-14-3-10-22(32-2)19(26)12-14)23(24(29)33-25)15-4-9-20-21(13-15)28-34-27-20/h3-10,12-13,30H,11H2,1-2H3
InChIKeyAEVSGDOKRSHKQJ-UHFFFAOYSA-N
XLogP4.25
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 15410458) is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is AEVSGDOKRSHKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5S/c1-31-17-7-5-16(6-8-17)25(30)18(11-14-3-10-22(32-2)19(26)12-14)23(24(29)33-25)15-4-9-20-21(13-15)28-34-27-20/h3-10,12-13,30H,11H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 478.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 15410458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).