3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one

C26H22FN3O5S — CID 57042579

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)nc2)cc1F
InChIInChI=1S/C26H22FN3O5S/c1-3-10-34-22-8-6-17(13-19(22)27)26(32)18(11-15-4-9-23(33-2)28-14-15)24(25(31)35-26)16-5-7-20-21(12-16)30-36-29-20/h4-9,12-14,32H,3,10-11H2,1-2H3
InChIKeyDENRCCJIVAFJJD-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.42
Rot. Bonds8

About 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one (PubChem CID 57042579) has the molecular formula C26H22FN3O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one
PubChem CID57042579
Molecular FormulaC26H22FN3O5S
Molecular Weight507.54 g/mol
Exact Mass507.13
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)nc2)cc1F
InChIInChI=1S/C26H22FN3O5S/c1-3-10-34-22-8-6-17(13-19(22)27)26(32)18(11-15-4-9-23(33-2)28-14-15)24(25(31)35-26)16-5-7-20-21(12-16)30-36-29-20/h4-9,12-14,32H,3,10-11H2,1-2H3
InChIKeyDENRCCJIVAFJJD-UHFFFAOYSA-N
XLogP4.42
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.42
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-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one (CID 57042579) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one is CCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)nc2)cc1F.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one?
The InChIKey is DENRCCJIVAFJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5S/c1-3-10-34-22-8-6-17(13-19(22)27)26(32)18(11-15-4-9-23(33-2)28-14-15)24(25(31)35-26)16-5-7-20-21(12-16)30-36-29-20/h4-9,12-14,32H,3,10-11H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one has a molecular weight of 507.54 g/mol, XLogP of 4.42, 8 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-propoxyphenyl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]furan-2-one is sourced from PubChem (CID 57042579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).