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

C24H18FN3O5S — CID 57028595

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one
SMILESCOc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)c(F)c2)ccn1
InChIInChI=1S/C24H18FN3O5S/c1-31-20-6-4-15(12-17(20)25)24(30)16(9-13-7-8-26-21(10-13)32-2)22(23(29)33-24)14-3-5-18-19(11-14)28-34-27-18/h3-8,10-12,30H,9H2,1-2H3
InChIKeyFTIMWYJYZISXAI-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.64
Rot. Bonds6

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

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one (PubChem CID 57028595) has the molecular formula C24H18FN3O5S and a molecular weight of 479.49 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one
PubChem CID57028595
Molecular FormulaC24H18FN3O5S
Molecular Weight479.49 g/mol
Exact Mass479.10
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one
SMILESCOc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)c(F)c2)ccn1
InChIInChI=1S/C24H18FN3O5S/c1-31-20-6-4-15(12-17(20)25)24(30)16(9-13-7-8-26-21(10-13)32-2)22(23(29)33-24)14-3-5-18-19(11-14)28-34-27-18/h3-8,10-12,30H,9H2,1-2H3
InChIKeyFTIMWYJYZISXAI-UHFFFAOYSA-N
XLogP3.64
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one (CID 57028595) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one is COc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)c(F)c2)ccn1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one?
The InChIKey is FTIMWYJYZISXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O5S/c1-31-20-6-4-15(12-17(20)25)24(30)16(9-13-7-8-26-21(10-13)32-2)22(23(29)33-24)14-3-5-18-19(11-14)28-34-27-18/h3-8,10-12,30H,9H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one has a molecular weight of 479.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(2-methoxy-4-pyridinyl)methyl]furan-2-one is sourced from PubChem (CID 57028595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).