ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate

C19H20N2O5S — CID 54046876

IUPACethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@H]2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C19H20N2O5S/c1-2-26-19(25)14-10-27-15-9-5-8-13(18(24)20(14)15)21-16(22)11-6-3-4-7-12(11)17(21)23/h3-4,6-7,13-15H,2,5,8-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyLQEORPIUQUXEHJ-KFWWJZLASA-N
MW388.45 g/mol
LogP1.67
Rot. Bonds3

About ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate

ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate (PubChem CID 54046876) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
PubChem CID54046876
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
SMILESCCOC(=O)[C@H]1CS[C@H]2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C19H20N2O5S/c1-2-26-19(25)14-10-27-15-9-5-8-13(18(24)20(14)15)21-16(22)11-6-3-4-7-12(11)17(21)23/h3-4,6-7,13-15H,2,5,8-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyLQEORPIUQUXEHJ-KFWWJZLASA-N
XLogP1.67
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate with MolForge

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Related Compounds

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
ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 54552301
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetate
CID 13338741
ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate
CID 146941965
(4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 15298913
ethyl (3R,6S,7R,8S,8aS)-6,7-dihydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 11024980
ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7084654
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl (2S)-6-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-indole-2-carboxylate
CID 118953294
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
CID 15304696
methyl (5S)-7-oxo-4,5-dihydro-3H-[1,4]thiazepino[3,4-a]isoindole-5-carboxylate
CID 95988684

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The IUPAC name of ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate (CID 54046876) is ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate.
What is the SMILES notation for ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The canonical SMILES for ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate is CCOC(=O)[C@H]1CS[C@H]2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.
What is the InChIKey of ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The InChIKey is LQEORPIUQUXEHJ-KFWWJZLASA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-2-26-19(25)14-10-27-15-9-5-8-13(18(24)20(14)15)21-16(22)11-6-3-4-7-12(11)17(21)23/h3-4,6-7,13-15H,2,5,8-10H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate is sourced from PubChem (CID 54046876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).