2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C23H15FN2O3S2 — CID 3390076

IUPAC2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(F)cc3)sc2c1
InChIInChI=1S/C23H15FN2O3S2/c1-12-4-9-15-17(11-12)31-23(25-15)26-19(13-5-7-14(24)8-6-13)18(21(28)22(26)29)20(27)16-3-2-10-30-16/h2-11,19,28H,1H3
InChIKeyWNXCFQRAKHJHOY-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.59
Rot. Bonds4

About 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3390076) has the molecular formula C23H15FN2O3S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3390076
Molecular FormulaC23H15FN2O3S2
Molecular Weight450.52 g/mol
Exact Mass450.05
IUPAC Name2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(F)cc3)sc2c1
InChIInChI=1S/C23H15FN2O3S2/c1-12-4-9-15-17(11-12)31-23(25-15)26-19(13-5-7-14(24)8-6-13)18(21(28)22(26)29)20(27)16-3-2-10-30-16/h2-11,19,28H,1H3
InChIKeyWNXCFQRAKHJHOY-UHFFFAOYSA-N
XLogP5.59
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4711279
1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2H-pyrrol-5-one
CID 58286177
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3709533
methyl 2-[2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2908849
2-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4268646
ethyl 2-[2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4252419
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4734892
1-(4-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108618583
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3734046
4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722818
4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2891577
ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 58286237

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3390076) is 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(F)cc3)sc2c1.
What is the InChIKey of 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is WNXCFQRAKHJHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O3S2/c1-12-4-9-15-17(11-12)31-23(25-15)26-19(13-5-7-14(24)8-6-13)18(21(28)22(26)29)20(27)16-3-2-10-30-16/h2-11,19,28H,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 450.52 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3390076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).