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

C13H13NO5S — CID 828542

IUPAC(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)O)CS[C@H]21
InChIInChI=1S/C13H13NO5S/c1-18-8-4-3-6-9(10(8)19-2)11(15)14-7(13(16)17)5-20-12(6)14/h3-4,7,12H,5H2,1-2H3,(H,16,17)/t7-,12-/m1/s1
InChIKeyQFCRTXNWLFIBNE-JMCQJSRRSA-N
MW295.32 g/mol
LogP1.36
Rot. Bonds3

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

(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid (PubChem CID 828542) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is (3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
PubChem CID828542
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
SMILESCOc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)O)CS[C@H]21
InChIInChI=1S/C13H13NO5S/c1-18-8-4-3-6-9(10(8)19-2)11(15)14-7(13(16)17)5-20-12(6)14/h3-4,7,12H,5H2,1-2H3,(H,16,17)/t7-,12-/m1/s1
InChIKeyQFCRTXNWLFIBNE-JMCQJSRRSA-N
XLogP1.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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)-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
(3R,9bS)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002560
(3R,9bR)-6,7-dimethoxy-5-oxo-N-(thiophen-2-ylmethyl)-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7002561
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
(3R,9bR)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40884514
6,7-dimethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 91823068

Frequently Asked Questions

What is the IUPAC name of (3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The IUPAC name of (3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid (CID 828542) is (3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid.
What is the SMILES notation for (3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The canonical SMILES for (3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid is COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)O)CS[C@H]21.
What is the InChIKey of (3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
The InChIKey is QFCRTXNWLFIBNE-JMCQJSRRSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-18-8-4-3-6-9(10(8)19-2)11(15)14-7(13(16)17)5-20-12(6)14/h3-4,7,12H,5H2,1-2H3,(H,16,17)/t7-,12-/m1/s1.
What are the key properties of (3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid?
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid is sourced from PubChem (CID 828542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).