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

C17H17N3O4S — CID 136660243

IUPAC(5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESCc1c(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)ccc2nsnc12
InChIInChI=1S/C17H17N3O4S/c1-7-9(5-4-8-13(7)19-25-18-8)20-14(22)11-12(15(20)23)17(3)10(21)6-16(11,2)24-17/h4-5,10,21-23H,6H2,1-3H3/t10-,16?,17?/m0/s1
InChIKeyDFZOKCLODQUUTD-DTUOUAAVSA-N
MW359.41 g/mol
LogP2.43
Rot. Bonds1

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

(5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 136660243) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is (5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID136660243
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name(5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESCc1c(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)ccc2nsnc12
InChIInChI=1S/C17H17N3O4S/c1-7-9(5-4-8-13(7)19-25-18-8)20-14(22)11-12(15(20)23)17(3)10(21)6-16(11,2)24-17/h4-5,10,21-23H,6H2,1-3H3/t10-,16?,17?/m0/s1
InChIKeyDFZOKCLODQUUTD-DTUOUAAVSA-N
XLogP2.43
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 136660243) is (5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is Cc1c(-n2c(O)c3c(c2O)C2(C)OC3(C)C[C@@H]2O)ccc2nsnc12.
What is the InChIKey of (5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is DFZOKCLODQUUTD-DTUOUAAVSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-7-9(5-4-8-13(7)19-25-18-8)20-14(22)11-12(15(20)23)17(3)10(21)6-16(11,2)24-17/h4-5,10,21-23H,6H2,1-3H3/t10-,16?,17?/m0/s1.
What are the key properties of (5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 359.41 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 136660243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).