(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one

C22H22FN3O4S — CID 135465468

IUPAC(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4S/c1-22(2,3)19-18(27)17(21(28)26(19)12-13-8-10-14(23)11-9-13)20-24-15-6-4-5-7-16(15)31(29,30)25-20/h4-11,19,27H,12H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyDWALNXLYECCVGN-LJQANCHMSA-N
MW443.50 g/mol
LogP3.61
Rot. Bonds3

About (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one

(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one (PubChem CID 135465468) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one
PubChem CID135465468
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4S/c1-22(2,3)19-18(27)17(21(28)26(19)12-13-8-10-14(23)11-9-13)20-24-15-6-4-5-7-16(15)31(29,30)25-20/h4-11,19,27H,12H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyDWALNXLYECCVGN-LJQANCHMSA-N
XLogP3.61
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one with MolForge

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Related Compounds

(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-4-(7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2H-pyrrol-5-one
CID 135428544
(2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one
CID 135428551
3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one
CID 11704127
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955970
N-[3-[2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 68624430
N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 136992865
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135949444
N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135887218
N-[3-[2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-2-cyano-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54728256
N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135959814
N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135959832
N-[3-[(1S,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 152862083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one (CID 135465468) is (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one is CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is DWALNXLYECCVGN-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-22(2,3)19-18(27)17(21(28)26(19)12-13-8-10-14(23)11-9-13)20-24-15-6-4-5-7-16(15)31(29,30)25-20/h4-11,19,27H,12H2,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one?
(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 443.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 135465468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).