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

C22H15FN2O5S — CID 57270617

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccco2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C22H15FN2O5S/c1-29-19-7-5-13(9-16(19)23)21(26)15(11-14-3-2-8-30-14)20(22(27)28)12-4-6-17-18(10-12)25-31-24-17/h2-10H,11H2,1H3,(H,27,28)
InChIKeyPVHKQYYZKYCJSW-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.40
Rot. Bonds7

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

2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid (PubChem CID 57270617) has the molecular formula C22H15FN2O5S and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid
PubChem CID57270617
Molecular FormulaC22H15FN2O5S
Molecular Weight438.44 g/mol
Exact Mass438.07
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)C(Cc2ccco2)=C(C(=O)O)c2ccc3nsnc3c2)cc1F
InChIInChI=1S/C22H15FN2O5S/c1-29-19-7-5-13(9-16(19)23)21(26)15(11-14-3-2-8-30-14)20(22(27)28)12-4-6-17-18(10-12)25-31-24-17/h2-10H,11H2,1H3,(H,27,28)
InChIKeyPVHKQYYZKYCJSW-UHFFFAOYSA-N
XLogP4.40
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.40
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-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid (CID 57270617) is 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-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-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid is COc1ccc(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-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
The InChIKey is PVHKQYYZKYCJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O5S/c1-29-19-7-5-13(9-16(19)23)21(26)15(11-14-3-2-8-30-14)20(22(27)28)12-4-6-17-18(10-12)25-31-24-17/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid?
2-(2,1,3-benzothiadiazol-5-yl)-4-(3-fluoro-4-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid has a molecular weight of 438.44 g/mol, XLogP of 4.40, 7 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-methoxyphenyl)-3-(furan-2-ylmethyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 57270617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).