(3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

C15H17NO5S — CID 6352317

IUPAC(3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-15(2)11(14(18)19)16-12(17)9-7(13(16)22-15)5-6-8(20-3)10(9)21-4/h5-6,11,13H,1-4H3,(H,18,19)/t11-,13-/m1/s1
InChIKeyGYHAWRDFSMFCKS-DGCLKSJQSA-N
MW323.37 g/mol
LogP2.14
Rot. Bonds3

About (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

(3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid (PubChem CID 6352317) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid.

Molecular Properties

Compound Name(3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
PubChem CID6352317
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name(3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-15(2)11(14(18)19)16-12(17)9-7(13(16)22-15)5-6-8(20-3)10(9)21-4/h5-6,11,13H,1-4H3,(H,18,19)/t11-,13-/m1/s1
InChIKeyGYHAWRDFSMFCKS-DGCLKSJQSA-N
XLogP2.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7093035
N-cyclopropyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4303542
N-(4-acetamidophenyl)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 45370828
6,7-dimethoxy-2,2-dimethyl-5-oxo-N-prop-2-enyl-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3815559
(3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40884684
(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[(1R)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40884683
6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-phenylethyl)-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3405957
6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3739440
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 828542
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 6948167
6,7-dimethoxy-3-(4-methylpiperazine-1-carbonyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindol-5-one
CID 3850968
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3826455

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The IUPAC name of (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid (CID 6352317) is (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid.
What is the SMILES notation for (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The canonical SMILES for (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid is COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)O.
What is the InChIKey of (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The InChIKey is GYHAWRDFSMFCKS-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-15(2)11(14(18)19)16-12(17)9-7(13(16)22-15)5-6-8(20-3)10(9)21-4/h5-6,11,13H,1-4H3,(H,18,19)/t11-,13-/m1/s1.
What are the key properties of (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
(3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid is sourced from PubChem (CID 6352317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).