2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid

C24H19FN2O5S — CID 57230232

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid
SMILESCCCOc1ccc(C(=O)C(Cc2ccco2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C24H19FN2O5S/c1-2-9-32-21-8-6-15(11-18(21)25)23(28)17(13-16-4-3-10-31-16)22(24(29)30)14-5-7-19-20(12-14)27-33-26-19/h3-8,10-12H,2,9,13H2,1H3,(H,29,30)
InChIKeyZBVAFAIUDDGCRE-UHFFFAOYSA-N
MW466.49 g/mol
LogP5.18
Rot. Bonds9

About 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid (PubChem CID 57230232) has the molecular formula C24H19FN2O5S and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid
PubChem CID57230232
Molecular FormulaC24H19FN2O5S
Molecular Weight466.49 g/mol
Exact Mass466.10
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid
SMILESCCCOc1ccc(C(=O)C(Cc2ccco2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C24H19FN2O5S/c1-2-9-32-21-8-6-15(11-18(21)25)23(28)17(13-16-4-3-10-31-16)22(24(29)30)14-5-7-19-20(12-14)27-33-26-19/h3-8,10-12H,2,9,13H2,1H3,(H,29,30)
InChIKeyZBVAFAIUDDGCRE-UHFFFAOYSA-N
XLogP5.18
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid (CID 57230232) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid is CCCOc1ccc(C(=O)C(Cc2ccco2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
The InChIKey is ZBVAFAIUDDGCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O5S/c1-2-9-32-21-8-6-15(11-18(21)25)23(28)17(13-16-4-3-10-31-16)22(24(29)30)14-5-7-19-20(12-14)27-33-26-19/h3-8,10-12H,2,9,13H2,1H3,(H,29,30).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid has a molecular weight of 466.49 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-propoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 57230232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).