methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate

C17H20N2O3S — CID 154773094

IUPACmethyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3C[C@H]4C[C@@H](O)CC[C@H]4C3)sc2c1
InChIInChI=1S/C17H20N2O3S/c1-22-16(21)10-3-5-14-15(7-10)23-17(18-14)19-8-11-2-4-13(20)6-12(11)9-19/h3,5,7,11-13,20H,2,4,6,8-9H2,1H3/t11-,12+,13-/m0/s1
InChIKeyIXLURDAGEGCCCC-XQQFMLRXSA-N
MW332.43 g/mol
LogP2.68
Rot. Bonds2

About methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate

methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 154773094) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID154773094
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Namemethyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3C[C@H]4C[C@@H](O)CC[C@H]4C3)sc2c1
InChIInChI=1S/C17H20N2O3S/c1-22-16(21)10-3-5-14-15(7-10)23-17(18-14)19-8-11-2-4-13(20)6-12(11)9-19/h3,5,7,11-13,20H,2,4,6,8-9H2,1H3/t11-,12+,13-/m0/s1
InChIKeyIXLURDAGEGCCCC-XQQFMLRXSA-N
XLogP2.68
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 167841074
methyl 2-[3-(hydroxymethyl)azetidin-1-yl]-1,3-benzothiazole-5-carboxylate
CID 156503880
methyl 2-(2-oxopyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 166609003
methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate
CID 155961103
methyl 4-[[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609797
2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 175200683
(2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 153407312
ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
1-(6-bromo-1,3-benzothiazol-2-yl)azetidin-3-ol
CID 66906067
1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903693

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate (CID 154773094) is methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(N3C[C@H]4C[C@@H](O)CC[C@H]4C3)sc2c1.
What is the InChIKey of methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is IXLURDAGEGCCCC-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-22-16(21)10-3-5-14-15(7-10)23-17(18-14)19-8-11-2-4-13(20)6-12(11)9-19/h3,5,7,11-13,20H,2,4,6,8-9H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 154773094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).