(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

C24H20N2O7S — CID 91224257

IUPAC(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
SMILESOc1c2c(c(O)n1-c1ccc3ncsc3c1)[C@@]1(CCOc3ccc4c(c3)OCO4)C[C@H](O)[C@@H]2O1
InChIInChI=1S/C24H20N2O7S/c27-15-9-24(5-6-30-13-2-4-16-17(8-13)32-11-31-16)20-19(21(15)33-24)22(28)26(23(20)29)12-1-3-14-18(7-12)34-10-25-14/h1-4,7-8,10,15,21,27-29H,5-6,9,11H2/t15-,21-,24+/m0/s1
InChIKeyQPYLKGNGNNEPKT-OQHVVPOVSA-N
MW480.50 g/mol
LogP3.73
Rot. Bonds5

About (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

(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 (PubChem CID 91224257) has the molecular formula C24H20N2O7S and a molecular weight of 480.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91224257
Molecular FormulaC24H20N2O7S
Molecular Weight480.50 g/mol
Exact Mass480.10
IUPAC Name(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
SMILESOc1c2c(c(O)n1-c1ccc3ncsc3c1)[C@@]1(CCOc3ccc4c(c3)OCO4)C[C@H](O)[C@@H]2O1
InChIInChI=1S/C24H20N2O7S/c27-15-9-24(5-6-30-13-2-4-16-17(8-13)32-11-31-16)20-19(21(15)33-24)22(28)26(23(20)29)12-1-3-14-18(7-12)34-10-25-14/h1-4,7-8,10,15,21,27-29H,5-6,9,11H2/t15-,21-,24+/m0/s1
InChIKeyQPYLKGNGNNEPKT-OQHVVPOVSA-N
XLogP3.73
TPSA115.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1c2c(c(O)n1-c1ccc3ncsc3c1)[C@@]1(CCOc3ccc4c(c3)OCO4)C[C@H](O)[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is QPYLKGNGNNEPKT-OQHVVPOVSA-N. The full InChI is InChI=1S/C24H20N2O7S/c27-15-9-24(5-6-30-13-2-4-16-17(8-13)32-11-31-16)20-19(21(15)33-24)22(28)26(23(20)29)12-1-3-14-18(7-12)34-10-25-14/h1-4,7-8,10,15,21,27-29H,5-6,9,11H2/t15-,21-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91224257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).