5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C15H20N2O5S2 — CID 137127842

IUPAC5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/NC2C(OC(CS(=O)(=O)Cc3ccccc3)C(O)C2O)S1
InChIInChI=1S/C15H20N2O5S2/c1-16-15-17-11-13(19)12(18)10(22-14(11)23-15)8-24(20,21)7-9-5-3-2-4-6-9/h2-6,10-14,18-19H,7-8H2,1H3,(H,16,17)
InChIKeyNAGGFKLUQXFMRF-UHFFFAOYSA-N
MW372.47 g/mol
LogP-0.26
Rot. Bonds4

About 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137127842) has the molecular formula C15H20N2O5S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137127842
Molecular FormulaC15H20N2O5S2
Molecular Weight372.47 g/mol
Exact Mass372.08
IUPAC Name5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC/N=C1/NC2C(OC(CS(=O)(=O)Cc3ccccc3)C(O)C2O)S1
InChIInChI=1S/C15H20N2O5S2/c1-16-15-17-11-13(19)12(18)10(22-14(11)23-15)8-24(20,21)7-9-5-3-2-4-6-9/h2-6,10-14,18-19H,7-8H2,1H3,(H,16,17)
InChIKeyNAGGFKLUQXFMRF-UHFFFAOYSA-N
XLogP-0.26
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137127842) is 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C/N=C1/NC2C(OC(CS(=O)(=O)Cc3ccccc3)C(O)C2O)S1.
What is the InChIKey of 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is NAGGFKLUQXFMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S2/c1-16-15-17-11-13(19)12(18)10(22-14(11)23-15)8-24(20,21)7-9-5-3-2-4-6-9/h2-6,10-14,18-19H,7-8H2,1H3,(H,16,17).
What are the key properties of 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 372.47 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137127842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).