(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

C19H18N2O2S — CID 7740201

IUPAC(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-12(13-7-3-2-4-8-13)20-17(22)16-11-24-19-15-10-6-5-9-14(15)18(23)21(16)19/h2-10,12,16,19H,11H2,1H3,(H,20,22)/t12-,16-,19-/m0/s1
InChIKeyNZHLLMLFTCLUPJ-UVIMBBFXSA-N
MW338.43 g/mol
LogP3.13
Rot. Bonds3

About (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (PubChem CID 7740201) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.

Molecular Properties

Compound Name(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
PubChem CID7740201
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-12(13-7-3-2-4-8-13)20-17(22)16-11-24-19-15-10-6-5-9-14(15)18(23)21(16)19/h2-10,12,16,19H,11H2,1H3,(H,20,22)/t12-,16-,19-/m0/s1
InChIKeyNZHLLMLFTCLUPJ-UVIMBBFXSA-N
XLogP3.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(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
(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
(3R,9bR)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093033
(2S,3S)-2-[[(3R,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate
CID 7094916
(2S,3S)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-hydroxybutanoate
CID 7094914
(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
(2S,3R)-2-[[(3R,9bS)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoate
CID 7095063

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The IUPAC name of (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide (CID 7740201) is (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide.
What is the SMILES notation for (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The canonical SMILES for (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is C[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N12)c1ccccc1.
What is the InChIKey of (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
The InChIKey is NZHLLMLFTCLUPJ-UVIMBBFXSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12(13-7-3-2-4-8-13)20-17(22)16-11-24-19-15-10-6-5-9-14(15)18(23)21(16)19/h2-10,12,16,19H,11H2,1H3,(H,20,22)/t12-,16-,19-/m0/s1.
What are the key properties of (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide?
(3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide is sourced from PubChem (CID 7740201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).