ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

C14H15NO3S — CID 7084654

IUPACethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@]2(C)c3ccccc3C(=O)N12
InChIInChI=1S/C14H15NO3S/c1-3-18-13(17)11-8-19-14(2)10-7-5-4-6-9(10)12(16)15(11)14/h4-7,11H,3,8H2,1-2H3/t11-,14-/m1/s1
InChIKeyGTNWMTWDVMTSOM-BXUZGUMPSA-N
MW277.35 g/mol
LogP1.99
Rot. Bonds2

About ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (PubChem CID 7084654) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
PubChem CID7084654
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Nameethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@]2(C)c3ccccc3C(=O)N12
InChIInChI=1S/C14H15NO3S/c1-3-18-13(17)11-8-19-14(2)10-7-5-4-6-9(10)12(16)15(11)14/h4-7,11H,3,8H2,1-2H3/t11-,14-/m1/s1
InChIKeyGTNWMTWDVMTSOM-BXUZGUMPSA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate with MolForge

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 155815768
methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate
CID 102462719
ethyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10927413
(5-oxo-9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-3-yl) propyl carbonate
CID 23178245
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
(9bR)-9b-(3-methylphenyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 100948727
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
ethyl 3-(4-methoxybenzoyl)-2'-oxospiro[1,3-thiazolidine-2,3'-1H-indole]-4-carboxylate
CID 46015363
ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
CID 122386018
methyl (3S,9bR)-9b-hydroxy-2,2-dimethyl-5-oxo-1,3-dihydropyrrolo[2,1-a]isoindole-3-carboxylate
CID 15147421
[2-(dimethylamino)-2-oxoethyl] (3S,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7978944

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The IUPAC name of ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (CID 7084654) is ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.
What is the SMILES notation for ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The canonical SMILES for ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is CCOC(=O)[C@H]1CS[C@]2(C)c3ccccc3C(=O)N12.
What is the InChIKey of ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The InChIKey is GTNWMTWDVMTSOM-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-3-18-13(17)11-8-19-14(2)10-7-5-4-6-9(10)12(16)15(11)14/h4-7,11H,3,8H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is sourced from PubChem (CID 7084654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).