(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione

C22H16FN3O4S2 — CID 10004872

IUPAC(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione
SMILESO=C1C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N(Cc2cccs2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O4S2/c23-14-9-7-13(8-10-14)19-20(27)18(22(28)26(19)12-15-4-3-11-31-15)21-24-16-5-1-2-6-17(16)32(29,30)25-21/h1-11,18-19H,12H2,(H,24,25)/t18?,19-/m0/s1
InChIKeyOMQZCPUENOZBSG-GGYWPGCISA-N
MW469.52 g/mol
LogP3.37
Rot. Bonds4

About (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione

(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione (PubChem CID 10004872) has the molecular formula C22H16FN3O4S2 and a molecular weight of 469.52 g/mol. Its IUPAC name is (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione
PubChem CID10004872
Molecular FormulaC22H16FN3O4S2
Molecular Weight469.52 g/mol
Exact Mass469.06
IUPAC Name(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione
SMILESO=C1C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N(Cc2cccs2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O4S2/c23-14-9-7-13(8-10-14)19-20(27)18(22(28)26(19)12-15-4-3-11-31-15)21-24-16-5-1-2-6-17(16)32(29,30)25-21/h1-11,18-19H,12H2,(H,24,25)/t18?,19-/m0/s1
InChIKeyOMQZCPUENOZBSG-GGYWPGCISA-N
XLogP3.37
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione
CID 10389522
(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione
CID 10048053
(5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione
CID 10025872
(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
2-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108641843
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione
CID 10479292
N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91281775
N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91252015
4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione
CID 10075709
1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione
CID 10254911
(1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91065424
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione?
The IUPAC name of (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione (CID 10004872) is (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione is O=C1C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N(Cc2cccs2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione?
The InChIKey is OMQZCPUENOZBSG-GGYWPGCISA-N. The full InChI is InChI=1S/C22H16FN3O4S2/c23-14-9-7-13(8-10-14)19-20(27)18(22(28)26(19)12-15-4-3-11-31-15)21-24-16-5-1-2-6-17(16)32(29,30)25-21/h1-11,18-19H,12H2,(H,24,25)/t18?,19-/m0/s1.
What are the key properties of (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione?
(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione has a molecular weight of 469.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 10004872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).