1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one

C21H17FN2O4S — CID 108698246

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H17FN2O4S/c1-3-15(25)17-18(11-4-7-13(28-2)8-5-11)24(20(27)19(17)26)21-23-14-9-6-12(22)10-16(14)29-21/h4-10,18,26H,3H2,1-2H3
InChIKeyGHEKYZKDXZVALI-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.32
Rot. Bonds5

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108698246) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
PubChem CID108698246
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H17FN2O4S/c1-3-15(25)17-18(11-4-7-13(28-2)8-5-11)24(20(27)19(17)26)21-23-14-9-6-12(22)10-16(14)29-21/h4-10,18,26H,3H2,1-2H3
InChIKeyGHEKYZKDXZVALI-UHFFFAOYSA-N
XLogP4.32
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108698316
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698268
ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 58286237
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698263
4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108709420
2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696796
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734606
3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3325391
1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2H-pyrrol-5-one
CID 58286177
methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3272172
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6314148
2-(2,5-dimethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3254321

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one (CID 108698246) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)C1c1ccc(OC)cc1.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is GHEKYZKDXZVALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-3-15(25)17-18(11-4-7-13(28-2)8-5-11)24(20(27)19(17)26)21-23-14-9-6-12(22)10-16(14)29-21/h4-10,18,26H,3H2,1-2H3.
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one?
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 412.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108698246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).