(3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

C13H12NO7S- — CID 7002075

IUPAC(3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H]2S(=O)(=O)C[C@H]1C(=O)[O-]
InChIInChI=1S/C13H13NO7S/c1-20-8-4-3-6-9(10(8)21-2)11(15)14-7(13(16)17)5-22(18,19)12(6)14/h3-4,7,12H,5H2,1-2H3,(H,16,17)/p-1/t7-,12+/m0/s1
InChIKeyLXVXOKPTNPHRQT-JVXZTZIISA-M
MW326.31 g/mol
LogP-1.29
Rot. Bonds3

About (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

(3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (PubChem CID 7002075) has the molecular formula C13H12NO7S- and a molecular weight of 326.31 g/mol. Its IUPAC name is (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.

Molecular Properties

Compound Name(3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
PubChem CID7002075
Molecular FormulaC13H12NO7S-
Molecular Weight326.31 g/mol
Exact Mass326.03
IUPAC Name(3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H]2S(=O)(=O)C[C@H]1C(=O)[O-]
InChIInChI=1S/C13H13NO7S/c1-20-8-4-3-6-9(10(8)21-2)11(15)14-7(13(16)17)5-22(18,19)12(6)14/h3-4,7,12H,5H2,1-2H3,(H,16,17)/p-1/t7-,12+/m0/s1
InChIKeyLXVXOKPTNPHRQT-JVXZTZIISA-M
XLogP-1.29
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 6948167
(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7093035
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 828542
6,7-dimethoxy-3-(4-methylpiperazine-1-carbonyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindol-5-one
CID 3850968
(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
N-cyclopropyl-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4303542
(3R,9bR)-N-[(2R)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093026
(3R,9bS)-N-[(2S)-butan-2-yl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7093025
6,7-dimethoxy-5-oxo-N-pentyl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 5130192
6,7-dimethoxy-N-(3-methylbutyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3442105
(3R,9bR)-6,7-dimethoxy-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7091880
N-[(3,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4254741

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The IUPAC name of (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (CID 7002075) is (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.
What is the SMILES notation for (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The canonical SMILES for (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is COc1ccc2c(c1OC)C(=O)N1[C@@H]2S(=O)(=O)C[C@H]1C(=O)[O-].
What is the InChIKey of (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The InChIKey is LXVXOKPTNPHRQT-JVXZTZIISA-M. The full InChI is InChI=1S/C13H13NO7S/c1-20-8-4-3-6-9(10(8)21-2)11(15)14-7(13(16)17)5-22(18,19)12(6)14/h3-4,7,12H,5H2,1-2H3,(H,16,17)/p-1/t7-,12+/m0/s1.
What are the key properties of (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
(3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate has a molecular weight of 326.31 g/mol, XLogP of -1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is sourced from PubChem (CID 7002075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).