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

C24H24N2O4S — CID 108709506

IUPAC1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCc1cc2nc(N3C(=O)C(O)=C(C(=O)CC(C)C)C3c3ccc(O)cc3)sc2cc1C
InChIInChI=1S/C24H24N2O4S/c1-12(2)9-18(28)20-21(15-5-7-16(27)8-6-15)26(23(30)22(20)29)24-25-17-10-13(3)14(4)11-19(17)31-24/h5-8,10-12,21,27,29H,9H2,1-4H3
InChIKeyAOPYGOKDNKNWDW-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.13
Rot. Bonds5

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

1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108709506) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108709506
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCc1cc2nc(N3C(=O)C(O)=C(C(=O)CC(C)C)C3c3ccc(O)cc3)sc2cc1C
InChIInChI=1S/C24H24N2O4S/c1-12(2)9-18(28)20-21(15-5-7-16(27)8-6-15)26(23(30)22(20)29)24-25-17-10-13(3)14(4)11-19(17)31-24/h5-8,10-12,21,27,29H,9H2,1-4H3
InChIKeyAOPYGOKDNKNWDW-UHFFFAOYSA-N
XLogP5.13
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714911
4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108709420
1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108669075
4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108616567
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108698316
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709490
4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108582777
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709509
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108698246
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108709347
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709446
1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108725115

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108709506) is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is Cc1cc2nc(N3C(=O)C(O)=C(C(=O)CC(C)C)C3c3ccc(O)cc3)sc2cc1C.
What is the InChIKey of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is AOPYGOKDNKNWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-12(2)9-18(28)20-21(15-5-7-16(27)8-6-15)26(23(30)22(20)29)24-25-17-10-13(3)14(4)11-19(17)31-24/h5-8,10-12,21,27,29H,9H2,1-4H3.
What are the key properties of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 436.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108709506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).