methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate

C13H13NO4S — CID 102462719

IUPACmethyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate
SMILESCOC(=O)[C@@H]1CSCC2(O)c3ccccc3C(=O)N12
InChIInChI=1S/C13H13NO4S/c1-18-12(16)10-6-19-7-13(17)9-5-3-2-4-8(9)11(15)14(10)13/h2-5,10,17H,6-7H2,1H3/t10-,13?/m0/s1
InChIKeySJRXQJQEFSQDGS-NKUHCKNESA-N
MW279.32 g/mol
LogP0.58
Rot. Bonds1

About methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate

methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate (PubChem CID 102462719) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate
PubChem CID102462719
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate
SMILESCOC(=O)[C@@H]1CSCC2(O)c3ccccc3C(=O)N12
InChIInChI=1S/C13H13NO4S/c1-18-12(16)10-6-19-7-13(17)9-5-3-2-4-8(9)11(15)14(10)13/h2-5,10,17H,6-7H2,1H3/t10-,13?/m0/s1
InChIKeySJRXQJQEFSQDGS-NKUHCKNESA-N
XLogP0.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate with MolForge

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Related Compounds

methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate
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methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate
CID 10492334
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7084654
methyl (4R)-3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3-thiazolidine-4-carboxylate
CID 95989117
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
12-hydroxy-4,7,10-trithia-1-azatricyclo[10.7.0.013,18]nonadeca-13,15,17-trien-19-one
CID 10783438
methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate
CID 95988684
(9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 100948727
methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate
CID 7997286
methyl (3S,6S,8aS)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazine-6-carboxylate
CID 10760986
methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
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2'-methoxyspiro[cyclohexane-1,3'-isoindole]-1'-one
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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate?
The IUPAC name of methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate (CID 102462719) is methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate.
What is the SMILES notation for methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate?
The canonical SMILES for methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate is COC(=O)[C@@H]1CSCC2(O)c3ccccc3C(=O)N12.
What is the InChIKey of methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate?
The InChIKey is SJRXQJQEFSQDGS-NKUHCKNESA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-12(16)10-6-19-7-13(17)9-5-3-2-4-8(9)11(15)14(10)13/h2-5,10,17H,6-7H2,1H3/t10-,13?/m0/s1.
What are the key properties of methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate?
methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate is sourced from PubChem (CID 102462719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).