(3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione

C17H17N3O6S — CID 138983450

IUPAC(3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione
SMILESC=C[C@H]1CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2c3ccccc3OS(=O)(=O)N21
InChIInChI=1S/C17H17N3O6S/c1-4-10-9-17(14(21)18(2)16(23)19(3)15(17)22)13-11-7-5-6-8-12(11)26-27(24,25)20(10)13/h4-8,10,13H,1,9H2,2-3H3/t10-,13-/m0/s1
InChIKeyCOSIYIALYJZSMR-GWCFXTLKSA-N
MW391.41 g/mol
LogP0.66
Rot. Bonds1

About (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione

(3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione (PubChem CID 138983450) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione.

Molecular Properties

Compound Name(3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione
PubChem CID138983450
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name(3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione
SMILESC=C[C@H]1CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2c3ccccc3OS(=O)(=O)N21
InChIInChI=1S/C17H17N3O6S/c1-4-10-9-17(14(21)18(2)16(23)19(3)15(17)22)13-11-7-5-6-8-12(11)26-27(24,25)20(10)13/h4-8,10,13H,1,9H2,2-3H3/t10-,13-/m0/s1
InChIKeyCOSIYIALYJZSMR-GWCFXTLKSA-N
XLogP0.66
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide
CID 146162058
5'-([1,1'-Biphenyl]-4-yl)-1',1'',3''-trimethyldispiro[indane-2,2'-pyrrolidine-4',5''-[1,3]diazinane]-1,3,2'',4'',6''-pentaone
CID 139086730
(3'aS,8'bR)-7'-bromo-3'-ethenyl-1,3-dimethyl-3'a-nitrospiro[1,3-diazinane-5,1'-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran]-2,4,6-trione
CID 135035301
1',3'-dimethylspiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
CID 665864
(4S)-4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 125486304
4-ethenyl-2-methyl-3,4-dihydro-1λ6,2-benzothiazine 1,1-dioxide
CID 102192227
(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
CID 134963054
(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 102102384
(1R,9R)-14-methyl-14-azatetracyclo[7.6.1.01,12.03,8]hexadeca-3,5,7,11-tetraen-15-one
CID 10847599
5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 118723054
(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol
CID 134968902
1,3-dimethylspiro[1,3-diazinane-5,9'-2,13,19-triazatetracyclo[9.8.0.02,8.013,18]nonadeca-1(11),14,16,18-tetraene]-2,4,6,12'-tetrone
CID 4889019

Frequently Asked Questions

What is the IUPAC name of (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione?
The IUPAC name of (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione (CID 138983450) is (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione.
What is the SMILES notation for (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione?
The canonical SMILES for (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione is C=C[C@H]1CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2c3ccccc3OS(=O)(=O)N21.
What is the InChIKey of (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione?
The InChIKey is COSIYIALYJZSMR-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-4-10-9-17(14(21)18(2)16(23)19(3)15(17)22)13-11-7-5-6-8-12(11)26-27(24,25)20(10)13/h4-8,10,13H,1,9H2,2-3H3/t10-,13-/m0/s1.
What are the key properties of (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione?
(3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione has a molecular weight of 391.41 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,10'bS)-3'-ethenyl-1,3-dimethyl-5',5'-dioxospiro[1,3-diazinane-5,1'-3,10b-dihydro-2H-pyrrolo[1,2-c][1,2,3]benzoxathiazine]-2,4,6-trione is sourced from PubChem (CID 138983450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).