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

C18H19N5O4S2 — CID 10025872

IUPAC(5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione
SMILESCCC(C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1csnn1
InChIInChI=1S/C18H19N5O4S2/c1-3-10(2)15-16(24)14(18(25)23(15)8-11-9-28-22-20-11)17-19-12-6-4-5-7-13(12)29(26,27)21-17/h4-7,9-10,14-15H,3,8H2,1-2H3,(H,19,21)/t10?,14?,15-/m0/s1
InChIKeyBJBCGLLITHBTBY-XWFMALBVSA-N
MW433.52 g/mol
LogP1.69
Rot. Bonds5

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

(5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione (PubChem CID 10025872) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is (5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione
PubChem CID10025872
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC Name(5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione
SMILESCCC(C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1csnn1
InChIInChI=1S/C18H19N5O4S2/c1-3-10(2)15-16(24)14(18(25)23(15)8-11-9-28-22-20-11)17-19-12-6-4-5-7-13(12)29(26,27)21-17/h4-7,9-10,14-15H,3,8H2,1-2H3,(H,19,21)/t10?,14?,15-/m0/s1
InChIKeyBJBCGLLITHBTBY-XWFMALBVSA-N
XLogP1.69
TPSA121.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione with MolForge

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Related Compounds

(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-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
(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)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione
CID 10004872
2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile
CID 10141373
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
CID 11260176
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11154481
3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92579228
N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91291443
(1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91202685
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
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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione?
The IUPAC name of (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) is (5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione.
What is the SMILES notation for (5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione?
The canonical SMILES for (5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione is CCC(C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1csnn1.
What is the InChIKey of (5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione?
The InChIKey is BJBCGLLITHBTBY-XWFMALBVSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-3-10(2)15-16(24)14(18(25)23(15)8-11-9-28-22-20-11)17-19-12-6-4-5-7-13(12)29(26,27)21-17/h4-7,9-10,14-15H,3,8H2,1-2H3,(H,19,21)/t10?,14?,15-/m0/s1.
What are the key properties of (5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione?
(5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione has a molecular weight of 433.52 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 10025872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).