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

C23H22N2O4S — CID 58045266

IUPAC1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C23H22N2O4S/c1-23(2,3)20(27)17-18(13-9-5-7-11-15(13)29-4)25(21(28)19(17)26)22-24-14-10-6-8-12-16(14)30-22/h5-12,18,26H,1-4H3
InChIKeyVLZBUFWOIYUWJK-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.82
Rot. Bonds4

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

1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 58045266) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID58045266
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C23H22N2O4S/c1-23(2,3)20(27)17-18(13-9-5-7-11-15(13)29-4)25(21(28)19(17)26)22-24-14-10-6-8-12-16(14)30-22/h5-12,18,26H,1-4H3
InChIKeyVLZBUFWOIYUWJK-UHFFFAOYSA-N
XLogP4.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108614301
1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 123425975
5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045167
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1114284
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1112253
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3709533
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(4-propylphenyl)-2H-pyrrol-5-one
CID 58365728
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 58365848
3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58365710
3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 56688833
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 58286211

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one (CID 58045266) is 1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one is COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is VLZBUFWOIYUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-23(2,3)20(27)17-18(13-9-5-7-11-15(13)29-4)25(21(28)19(17)26)22-24-14-10-6-8-12-16(14)30-22/h5-12,18,26H,1-4H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one?
1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 422.51 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58045266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).