(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C14H18N2O4S — CID 137247211

IUPAC(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOC[C@H]1O[C@H]2S/C(=N\Cc3ccccc3)N[C@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N2O4S/c17-7-9-11(18)12(19)10-13(20-9)21-14(16-10)15-6-8-4-2-1-3-5-8/h1-5,9-13,17-19H,6-7H2,(H,15,16)/t9-,10+,11-,12-,13+/m1/s1
InChIKeyMSHZTYMMAWZDOG-MLGHIDQZSA-N
MW310.38 g/mol
LogP-0.31
Rot. Bonds3

About (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137247211) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137247211
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOC[C@H]1O[C@H]2S/C(=N\Cc3ccccc3)N[C@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N2O4S/c17-7-9-11(18)12(19)10-13(20-9)21-14(16-10)15-6-8-4-2-1-3-5-8/h1-5,9-13,17-19H,6-7H2,(H,15,16)/t9-,10+,11-,12-,13+/m1/s1
InChIKeyMSHZTYMMAWZDOG-MLGHIDQZSA-N
XLogP-0.31
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137247211) is (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is OC[C@H]1O[C@H]2S/C(=N\Cc3ccccc3)N[C@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is MSHZTYMMAWZDOG-MLGHIDQZSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-7-9-11(18)12(19)10-13(20-9)21-14(16-10)15-6-8-4-2-1-3-5-8/h1-5,9-13,17-19H,6-7H2,(H,15,16)/t9-,10+,11-,12-,13+/m1/s1.
What are the key properties of (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 310.38 g/mol, XLogP of -0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7R,7aS)-2-benzylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137247211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).