(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

C22H21FN2O5S — CID 135428544

IUPAC(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
SMILESCC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(O)cccc32)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O5S/c1-22(2,3)20-18(27)16(21(28)25(20)11-12-7-9-13(23)10-8-12)17-14-5-4-6-15(26)19(14)31(29,30)24-17/h4-10,20,26-27H,11H2,1-3H3/t20-/m1/s1
InChIKeySUHCDTWLKYQLKC-HXUWFJFHSA-N
MW444.48 g/mol
LogP3.29
Rot. Bonds3

About (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

(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 (PubChem CID 135428544) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135428544
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name(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
SMILESCC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(O)cccc32)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O5S/c1-22(2,3)20-18(27)16(21(28)25(20)11-12-7-9-13(23)10-8-12)17-14-5-4-6-15(26)19(14)31(29,30)24-17/h4-10,20,26-27H,11H2,1-3H3/t20-/m1/s1
InChIKeySUHCDTWLKYQLKC-HXUWFJFHSA-N
XLogP3.29
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-4-[7-(2-methylsulfonylethyl)-1,1-dioxo-1,2-benzothiazol-3-yl]-2H-pyrrol-5-one
CID 135874111
(2S)-1-benzyl-4-(7-ethoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2-propan-2-yl-2H-pyrrol-5-one
CID 135874086
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-[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-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide
CID 54729719
5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile
CID 154815611
2-tert-butyl-4-(1-ethoxy-2H-2,4,1-benzodiazaphosphinin-3-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-hydroxy-2H-pyrrol-5-one;methanesulfinamide
CID 143774420
(1R,10S)-11-[(4-fluorophenyl)methyl]-14-hydroxy-13-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-11-azahexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradec-13-en-12-one
CID 148596739
3-[(2S)-2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]-7-(methanesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazine-2-carboxamide
CID 91325782
6-[(4-fluorophenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-2,3,8,9-tetrol
CID 176882958

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(O)cccc32)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is SUHCDTWLKYQLKC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-22(2,3)20-18(27)16(21(28)25(20)11-12-7-9-13(23)10-8-12)17-14-5-4-6-15(26)19(14)31(29,30)24-17/h4-10,20,26-27H,11H2,1-3H3/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.48 g/mol, XLogP of 3.29, 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-1-[(4-fluorophenyl)methyl]-3-hydroxy-4-(7-hydroxy-1,1-dioxo-1,2-benzothiazol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 135428544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).