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

C25H19FN2O4S2 — CID 19363953

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(SC)cc2)cc1F
InChIInChI=1S/C25H19FN2O4S2/c1-31-22-10-3-14(12-19(22)26)11-18-23(15-4-9-20-21(13-15)28-34-27-20)24(29)32-25(18,30)16-5-7-17(33-2)8-6-16/h3-10,12-13,30H,11H2,1-2H3
InChIKeyRGGYUBBCDYKYEG-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.96
Rot. Bonds6

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

3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one (PubChem CID 19363953) has the molecular formula C25H19FN2O4S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one
PubChem CID19363953
Molecular FormulaC25H19FN2O4S2
Molecular Weight494.57 g/mol
Exact Mass494.08
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(SC)cc2)cc1F
InChIInChI=1S/C25H19FN2O4S2/c1-31-22-10-3-14(12-19(22)26)11-18-23(15-4-9-20-21(13-15)28-34-27-20)24(29)32-25(18,30)16-5-7-17(33-2)8-6-16/h3-10,12-13,30H,11H2,1-2H3
InChIKeyRGGYUBBCDYKYEG-UHFFFAOYSA-N
XLogP4.96
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.96
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-methylsulfanylphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one (CID 19363953) is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)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-methylsulfanylphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one is COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(SC)cc2)cc1F.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one?
The InChIKey is RGGYUBBCDYKYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4S2/c1-31-22-10-3-14(12-19(22)26)11-18-23(15-4-9-20-21(13-15)28-34-27-20)24(29)32-25(18,30)16-5-7-17(33-2)8-6-16/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-methylsulfanylphenyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-(4-methylsulfanylphenyl)furan-2-one has a molecular weight of 494.57 g/mol, XLogP of 4.96, 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-methylsulfanylphenyl)furan-2-one is sourced from PubChem (CID 19363953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).