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

C22H21ClN2O4S — CID 135428551

IUPAC(2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-22(2,3)20-19(26)17(18-15-6-4-5-7-16(15)30(28,29)24-18)21(27)25(20)12-13-8-10-14(23)11-9-13/h4-11,20,26H,12H2,1-3H3/t20-/m1/s1
InChIKeyUYJYNKFSGCTVIS-HXUWFJFHSA-N
MW444.94 g/mol
LogP4.10
Rot. Bonds3

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

(2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one (PubChem CID 135428551) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one
PubChem CID135428551
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name(2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-22(2,3)20-19(26)17(18-15-6-4-5-7-16(15)30(28,29)24-18)21(27)25(20)12-13-8-10-14(23)11-9-13/h4-11,20,26H,12H2,1-3H3/t20-/m1/s1
InChIKeyUYJYNKFSGCTVIS-HXUWFJFHSA-N
XLogP4.10
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-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-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
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
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
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
2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 175283369
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
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
3-pyridin-2-yl-1,2-benzothiazole 1,1-dioxide
CID 125491611
(6aR)-6-[(4-chlorophenyl)methyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 139181842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (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) is (2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one is CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one?
The InChIKey is UYJYNKFSGCTVIS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-22(2,3)20-19(26)17(18-15-6-4-5-7-16(15)30(28,29)24-18)21(27)25(20)12-13-8-10-14(23)11-9-13/h4-11,20,26H,12H2,1-3H3/t20-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one?
(2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one has a molecular weight of 444.94 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-[(4-chlorophenyl)methyl]-4-(1,1-dioxo-1,2-benzothiazol-3-yl)-3-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 135428551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).