3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one

C28H21FN4O4S — CID 57077243

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3nccnc3c2)cc1F
InChIInChI=1S/C28H21FN4O4S/c1-2-11-36-25-8-5-18(15-20(25)29)28(35)19(12-16-3-6-21-23(13-16)31-10-9-30-21)26(27(34)37-28)17-4-7-22-24(14-17)33-38-32-22/h3-10,13-15,35H,2,11-12H2,1H3
InChIKeyAAEZOLONSJBRFG-UHFFFAOYSA-N
MW528.57 g/mol
LogP4.96
Rot. Bonds7

About 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one (PubChem CID 57077243) has the molecular formula C28H21FN4O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one
PubChem CID57077243
Molecular FormulaC28H21FN4O4S
Molecular Weight528.57 g/mol
Exact Mass528.13
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3nccnc3c2)cc1F
InChIInChI=1S/C28H21FN4O4S/c1-2-11-36-25-8-5-18(15-20(25)29)28(35)19(12-16-3-6-21-23(13-16)31-10-9-30-21)26(27(34)37-28)17-4-7-22-24(14-17)33-38-32-22/h3-10,13-15,35H,2,11-12H2,1H3
InChIKeyAAEZOLONSJBRFG-UHFFFAOYSA-N
XLogP4.96
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.96
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-(quinoxalin-6-ylmethyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one (CID 57077243) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one is CCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3nccnc3c2)cc1F.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one?
The InChIKey is AAEZOLONSJBRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O4S/c1-2-11-36-25-8-5-18(15-20(25)29)28(35)19(12-16-3-6-21-23(13-16)31-10-9-30-21)26(27(34)37-28)17-4-7-22-24(14-17)33-38-32-22/h3-10,13-15,35H,2,11-12H2,1H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one has a molecular weight of 528.57 g/mol, XLogP of 4.96, 7 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-(quinoxalin-6-ylmethyl)furan-2-one is sourced from PubChem (CID 57077243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).