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

C21H16F2N2O4S — CID 108709347

IUPAC1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2nc3c(F)cc(F)cc3s2)C1c1ccc(O)cc1
InChIInChI=1S/C21H16F2N2O4S/c1-9(2)18(27)15-17(10-3-5-12(26)6-4-10)25(20(29)19(15)28)21-24-16-13(23)7-11(22)8-14(16)30-21/h3-9,17,26,28H,1-2H3
InChIKeyCPWZSICRZCHTDS-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.41
Rot. Bonds4

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

1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108709347) has the molecular formula C21H16F2N2O4S and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
PubChem CID108709347
Molecular FormulaC21H16F2N2O4S
Molecular Weight430.43 g/mol
Exact Mass430.08
IUPAC Name1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2nc3c(F)cc(F)cc3s2)C1c1ccc(O)cc1
InChIInChI=1S/C21H16F2N2O4S/c1-9(2)18(27)15-17(10-3-5-12(26)6-4-10)25(20(29)19(15)28)21-24-16-13(23)7-11(22)8-14(16)30-21/h3-9,17,26,28H,1-2H3
InChIKeyCPWZSICRZCHTDS-UHFFFAOYSA-N
XLogP4.41
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-2-(4-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108709420
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108714734
(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709325
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709376
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709309
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108715168
ethyl 1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 58286237
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108709506
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108709292
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108698246
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 58286211
1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-(5-methylthiophene-2-carbonyl)-2H-pyrrol-5-one
CID 58286177

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one (CID 108709347) is 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one is CC(C)C(=O)C1=C(O)C(=O)N(c2nc3c(F)cc(F)cc3s2)C1c1ccc(O)cc1.
What is the InChIKey of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is CPWZSICRZCHTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4S/c1-9(2)18(27)15-17(10-3-5-12(26)6-4-10)25(20(29)19(15)28)21-24-16-13(23)7-11(22)8-14(16)30-21/h3-9,17,26,28H,1-2H3.
What are the key properties of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 430.43 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108709347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).