4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one

C22H20N2O5S — CID 108709420

IUPAC4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)C(C)C)C3c3ccc(O)cc3)sc2c1
InChIInChI=1S/C22H20N2O5S/c1-11(2)19(26)17-18(12-4-6-13(25)7-5-12)24(21(28)20(17)27)22-23-15-9-8-14(29-3)10-16(15)30-22/h4-11,18,25,27H,1-3H3
InChIKeyTWKPDFSHGXAFML-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.14
Rot. Bonds5

About 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one

4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108709420) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
PubChem CID108709420
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)C(C)C)C3c3ccc(O)cc3)sc2c1
InChIInChI=1S/C22H20N2O5S/c1-11(2)19(26)17-18(12-4-6-13(25)7-5-12)24(21(28)20(17)27)22-23-15-9-8-14(29-3)10-16(15)30-22/h4-11,18,25,27H,1-3H3
InChIKeyTWKPDFSHGXAFML-UHFFFAOYSA-N
XLogP4.14
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108698246
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108698316
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108709347
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)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698268
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylthiophene-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 58286173
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
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3470799
2-(4-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734611
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 4734784
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108715168

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one (CID 108709420) is 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one is COc1ccc2nc(N3C(=O)C(O)=C(C(=O)C(C)C)C3c3ccc(O)cc3)sc2c1.
What is the InChIKey of 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is TWKPDFSHGXAFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-11(2)19(26)17-18(12-4-6-13(25)7-5-12)24(21(28)20(17)27)22-23-15-9-8-14(29-3)10-16(15)30-22/h4-11,18,25,27H,1-3H3.
What are the key properties of 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 424.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108709420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).