2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid

C24H17FN2O4S — CID 54459155

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C24H17FN2O4S/c1-31-21-10-8-16(12-18(21)25)23(28)17(11-14-5-3-2-4-6-14)22(24(29)30)15-7-9-19-20(13-15)27-32-26-19/h2-10,12-13H,11H2,1H3,(H,29,30)
InChIKeyXAJMOLCAKVLWCD-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.80
Rot. Bonds7

About 2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid

2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 54459155) has the molecular formula C24H17FN2O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID54459155
Molecular FormulaC24H17FN2O4S
Molecular Weight448.48 g/mol
Exact Mass448.09
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C24H17FN2O4S/c1-31-21-10-8-16(12-18(21)25)23(28)17(11-14-5-3-2-4-6-14)22(24(29)30)15-7-9-19-20(13-15)27-32-26-19/h2-10,12-13H,11H2,1H3,(H,29,30)
InChIKeyXAJMOLCAKVLWCD-UHFFFAOYSA-N
XLogP4.80
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 54459155) is 2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is XAJMOLCAKVLWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S/c1-31-21-10-8-16(12-18(21)25)23(28)17(11-14-5-3-2-4-6-14)22(24(29)30)15-7-9-19-20(13-15)27-32-26-19/h2-10,12-13H,11H2,1H3,(H,29,30).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 448.48 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54459155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).