1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one

C23H23N3O3S — CID 108724768

IUPAC1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3ccc(C(C)(C)C)cc3s2)C1c1cccnc1
InChIInChI=1S/C23H23N3O3S/c1-5-16(27)18-19(13-7-6-10-24-12-13)26(21(29)20(18)28)22-25-15-9-8-14(23(2,3)4)11-17(15)30-22/h6-12,19,28H,5H2,1-4H3
InChIKeyIODSXXXEFDWHRB-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.87
Rot. Bonds4

About 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one

1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108724768) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID108724768
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3ccc(C(C)(C)C)cc3s2)C1c1cccnc1
InChIInChI=1S/C23H23N3O3S/c1-5-16(27)18-19(13-7-6-10-24-12-13)26(21(29)20(18)28)22-25-15-9-8-14(23(2,3)4)11-17(15)30-22/h6-12,19,28H,5H2,1-4H3
InChIKeyIODSXXXEFDWHRB-UHFFFAOYSA-N
XLogP4.87
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724750
(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724719
(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724711
4-hydroxy-2-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108698316
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
1-(1H-benzimidazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592594
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108698246
1-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108723594
4-hydroxy-1-naphthalen-1-yl-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591725
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 4864644
1-(2,5-difluorophenyl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108630627
1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108725120

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108724768) is 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2nc3ccc(C(C)(C)C)cc3s2)C1c1cccnc1.
What is the InChIKey of 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is IODSXXXEFDWHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-5-16(27)18-19(13-7-6-10-24-12-13)26(21(29)20(18)28)22-25-15-9-8-14(23(2,3)4)11-17(15)30-22/h6-12,19,28H,5H2,1-4H3.
What are the key properties of 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one?
1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 421.52 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108724768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).