(3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

C11H9NO3S — CID 816141

IUPAC(3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
SMILESO=C(O)[C@H]1CS[C@@H]2c3ccccc3C(=O)N12
InChIInChI=1S/C11H9NO3S/c13-9-6-3-1-2-4-7(6)10-12(9)8(5-16-10)11(14)15/h1-4,8,10H,5H2,(H,14,15)/t8-,10-/m1/s1
InChIKeyIXPPKDOOVXQPGI-PSASIEDQSA-N
MW235.26 g/mol
LogP1.34
Rot. Bonds1

About (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

(3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid (PubChem CID 816141) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
PubChem CID816141
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name(3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
SMILESO=C(O)[C@H]1CS[C@@H]2c3ccccc3C(=O)N12
InChIInChI=1S/C11H9NO3S/c13-9-6-3-1-2-4-7(6)10-12(9)8(5-16-10)11(14)15/h1-4,8,10H,5H2,(H,14,15)/t8-,10-/m1/s1
InChIKeyIXPPKDOOVXQPGI-PSASIEDQSA-N
XLogP1.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid with MolForge

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Related Compounds

N-benzyl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3810123
(3R,9bS)-5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7720982
5-oxo-N-propan-2-yl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3765433
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoic acid
CID 7094326
(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7740201
(2S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylbutanoic acid
CID 7096227
(3R,9bS)-N-morpholin-4-yl-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 6578144
(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoic acid
CID 7094915
(2S)-2-[[(3R,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 7094166
(3R,9bS)-N-[(2R)-butan-2-yl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7735025
(3R,9bR)-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093032
4-amino-4-oxo-2-[(5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]butanoic acid
CID 4837578

Frequently Asked Questions

What is the IUPAC name of (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The IUPAC name of (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid (CID 816141) is (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid.
What is the SMILES notation for (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The canonical SMILES for (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid is O=C(O)[C@H]1CS[C@@H]2c3ccccc3C(=O)N12.
What is the InChIKey of (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The InChIKey is IXPPKDOOVXQPGI-PSASIEDQSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-9-6-3-1-2-4-7(6)10-12(9)8(5-16-10)11(14)15/h1-4,8,10H,5H2,(H,14,15)/t8-,10-/m1/s1.
What are the key properties of (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
(3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid has a molecular weight of 235.26 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid is sourced from PubChem (CID 816141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).