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

C25H21FN2O5S2 — CID 57014079

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)s2)cc1F
InChIInChI=1S/C25H21FN2O5S2/c1-3-10-32-21-8-5-15(12-18(21)26)25(30)17(13-16-6-9-22(31-2)34-16)23(24(29)33-25)14-4-7-19-20(11-14)28-35-27-19/h4-9,11-12,30H,3,10,13H2,1-2H3
InChIKeyPMHKWZMQDVJESI-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.09
Rot. Bonds8

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

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one (PubChem CID 57014079) has the molecular formula C25H21FN2O5S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one
PubChem CID57014079
Molecular FormulaC25H21FN2O5S2
Molecular Weight512.58 g/mol
Exact Mass512.09
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)s2)cc1F
InChIInChI=1S/C25H21FN2O5S2/c1-3-10-32-21-8-5-15(12-18(21)26)25(30)17(13-16-6-9-22(31-2)34-16)23(24(29)33-25)14-4-7-19-20(11-14)28-35-27-19/h4-9,11-12,30H,3,10,13H2,1-2H3
InChIKeyPMHKWZMQDVJESI-UHFFFAOYSA-N
XLogP5.09
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.09
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-[(5-methoxythiophen-2-yl)methyl]furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one (CID 57014079) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)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-[(5-methoxythiophen-2-yl)methyl]furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one is CCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)s2)cc1F.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one?
The InChIKey is PMHKWZMQDVJESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5S2/c1-3-10-32-21-8-5-15(12-18(21)26)25(30)17(13-16-6-9-22(31-2)34-16)23(24(29)33-25)14-4-7-19-20(11-14)28-35-27-19/h4-9,11-12,30H,3,10,13H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one has a molecular weight of 512.58 g/mol, XLogP of 5.09, 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-[(5-methoxythiophen-2-yl)methyl]furan-2-one is sourced from PubChem (CID 57014079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).