(4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C17H16N2O4S — CID 90733220

IUPAC(4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESC[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc3ncsc3c2)c1O
InChIInChI=1S/C17H16N2O4S/c1-16-6-11(20)17(2,23-16)13-12(16)14(21)19(15(13)22)8-3-4-9-10(5-8)24-7-18-9/h3-5,7,11,20-22H,6H2,1-2H3/t11-,16+,17-/m0/s1
InChIKeyDMLIWCIJXXZOPB-JECHBYEQSA-N
MW344.39 g/mol
LogP2.72
Rot. Bonds1

About (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90733220) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID90733220
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESC[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc3ncsc3c2)c1O
InChIInChI=1S/C17H16N2O4S/c1-16-6-11(20)17(2,23-16)13-12(16)14(21)19(15(13)22)8-3-4-9-10(5-8)24-7-18-9/h3-5,7,11,20-22H,6H2,1-2H3/t11-,16+,17-/m0/s1
InChIKeyDMLIWCIJXXZOPB-JECHBYEQSA-N
XLogP2.72
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4R,5S,7R)-7-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(1,3-benzothiazol-6-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3,5-triol
CID 91224257
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione
CID 114002839
1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione
CID 107806707
[1-(1,3-benzothiazol-6-yl)pyrrolidin-3-yl]methanol
CID 107806610
3-(1,3-benzothiazol-6-yl)-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 107802192
(4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91192136
2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983
1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107802173
4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91176014
(3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58746126
1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107800028

Frequently Asked Questions

What is the IUPAC name of (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90733220) is (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is C[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc3ncsc3c2)c1O.
What is the InChIKey of (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is DMLIWCIJXXZOPB-JECHBYEQSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-16-6-11(20)17(2,23-16)13-12(16)14(21)19(15(13)22)8-3-4-9-10(5-8)24-7-18-9/h3-5,7,11,20-22H,6H2,1-2H3/t11-,16+,17-/m0/s1.
What are the key properties of (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 344.39 g/mol, XLogP of 2.72, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90733220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).