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

C15H16NO5S- — CID 7093035

IUPAC(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
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)/p-1/t11-,13+/m1/s1
InChIKeyGYHAWRDFSMFCKS-YPMHNXCESA-M
MW322.36 g/mol
LogP0.80
Rot. Bonds3

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

(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (PubChem CID 7093035) has the molecular formula C15H16NO5S- and a molecular weight of 322.36 g/mol. Its IUPAC name is (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.

Molecular Properties

Compound Name(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
PubChem CID7093035
Molecular FormulaC15H16NO5S-
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
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)/p-1/t11-,13+/m1/s1
InChIKeyGYHAWRDFSMFCKS-YPMHNXCESA-M
XLogP0.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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-carboxylate
CID 6948167
(3R,9bR)-6,7-dimethoxy-1,1,5-trioxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 7002075
(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

Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The IUPAC name of (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (CID 7093035) is (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.
What is the SMILES notation for (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The canonical SMILES for (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)[O-].
What is the InChIKey of (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The InChIKey is GYHAWRDFSMFCKS-YPMHNXCESA-M. 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)/p-1/t11-,13+/m1/s1.
What are the key properties of (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
(3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is sourced from PubChem (CID 7093035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).