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

C21H16F2N2O3S — CID 108714734

IUPAC1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3c(F)cc(F)cc3s2)C1c1cccc(C)c1
InChIInChI=1S/C21H16F2N2O3S/c1-3-14(26)16-18(11-6-4-5-10(2)7-11)25(20(28)19(16)27)21-24-17-13(23)8-12(22)9-15(17)29-21/h4-9,18,27H,3H2,1-2H3
InChIKeyMKAPRIKWDSOUQE-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.76
Rot. Bonds4

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

1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108714734) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
PubChem CID108714734
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2nc3c(F)cc(F)cc3s2)C1c1cccc(C)c1
InChIInChI=1S/C21H16F2N2O3S/c1-3-14(26)16-18(11-6-4-5-10(2)7-11)25(20(28)19(16)27)21-24-17-13(23)8-12(22)9-15(17)29-21/h4-9,18,27H,3H2,1-2H3
InChIKeyMKAPRIKWDSOUQE-UHFFFAOYSA-N
XLogP4.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714716
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108709347
(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714715
1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108618551
(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714676
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714678
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714911
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714731
(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714745
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108585034
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108698246
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714651

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one (CID 108714734) is 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2nc3c(F)cc(F)cc3s2)C1c1cccc(C)c1.
What is the InChIKey of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is MKAPRIKWDSOUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-3-14(26)16-18(11-6-4-5-10(2)7-11)25(20(28)19(16)27)21-24-17-13(23)8-12(22)9-15(17)29-21/h4-9,18,27H,3H2,1-2H3.
What are the key properties of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 414.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108714734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).