2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C17H24N2O4S — CID 137155405

IUPAC2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/NC2C(OC(C(O)CCc3ccccc3)C(O)C2O)S1
InChIInChI=1S/C17H24N2O4S/c1-2-18-17-19-12-13(21)14(22)15(23-16(12)24-17)11(20)9-8-10-6-4-3-5-7-10/h3-7,11-16,20-22H,2,8-9H2,1H3,(H,18,19)
InChIKeyUISRUHJQLTVFIC-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.51
Rot. Bonds5

About 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137155405) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137155405
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC/N=C1/NC2C(OC(C(O)CCc3ccccc3)C(O)C2O)S1
InChIInChI=1S/C17H24N2O4S/c1-2-18-17-19-12-13(21)14(22)15(23-16(12)24-17)11(20)9-8-10-6-4-3-5-7-10/h3-7,11-16,20-22H,2,8-9H2,1H3,(H,18,19)
InChIKeyUISRUHJQLTVFIC-UHFFFAOYSA-N
XLogP0.51
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-5-phenylpentan-1-one
CID 147350696
(3aR,5S,6S,7R,7aR)-2-ethylimino-6,7-dihydroxy-N-(4-phenylbutyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-5-carboxamide
CID 136609351
5-(1-hydroxyprop-2-enyl)-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137028749
(3aR,5R,6R,7S,7aR)-2-ethylimino-7-fluoro-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137176883
(3aR,5R,6R,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137083587
(3aS,5R,6S,7R,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137247207
(3aR,5S,6S,7R,7aR)-2-propylimino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 152765653
5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506848
2-methylimino-5-(2,2,2-trifluoro-1-phenoxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137150579
5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137127842
(3aR,5R,6S,7aR)-2-ethylimino-5-[(1R)-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607189
(4S,5S)-5-[(1R)-1-hydroxy-3-phenylpropyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10587635

Frequently Asked Questions

What is the IUPAC name of 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137155405) is 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is CC/N=C1/NC2C(OC(C(O)CCc3ccccc3)C(O)C2O)S1.
What is the InChIKey of 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is UISRUHJQLTVFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-2-18-17-19-12-13(21)14(22)15(23-16(12)24-17)11(20)9-8-10-6-4-3-5-7-10/h3-7,11-16,20-22H,2,8-9H2,1H3,(H,18,19).
What are the key properties of 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 352.46 g/mol, XLogP of 0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylimino-5-(1-hydroxy-3-phenylpropyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137155405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).