5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

C11H18N2O4S — CID 136506848

IUPAC5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CC/N=C1/NC2C(OC([C@H](C)O)C(O)C2O)S1
InChIInChI=1S/C11H18N2O4S/c1-3-4-12-11-13-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h3,5-10,14-16H,1,4H2,2H3,(H,12,13)/t5-,6?,7?,8?,9?,10?/m0/s1
InChIKeyFSIKOQCCAOEXLM-KOYOXNRPSA-N
MW274.34 g/mol
LogP-0.94
Rot. Bonds3

About 5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol

5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 136506848) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID136506848
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CC/N=C1/NC2C(OC([C@H](C)O)C(O)C2O)S1
InChIInChI=1S/C11H18N2O4S/c1-3-4-12-11-13-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h3,5-10,14-16H,1,4H2,2H3,(H,12,13)/t5-,6?,7?,8?,9?,10?/m0/s1
InChIKeyFSIKOQCCAOEXLM-KOYOXNRPSA-N
XLogP-0.94
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopropylethylimino)-5-(1-hydroxyethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137047851
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,7S,7aR)-7-fluoro-5-(1-hydroxyethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 147453692
5-(difluoromethyl)-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137082789
(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
2-propylimino-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136506885
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
(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137137026
(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137254582
(3aR,5S,6R,7R,7aR)-2-ethylimino-7-fluoro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137161784
(3aR,5R,6S,7R,7aR)-5-[[chloro(prop-2-enyl)amino]methyl]-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137184304

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 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) is 5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is C=CC/N=C1/NC2C(OC([C@H](C)O)C(O)C2O)S1.
What is the InChIKey of 5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is FSIKOQCCAOEXLM-KOYOXNRPSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-3-4-12-11-13-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h3,5-10,14-16H,1,4H2,2H3,(H,12,13)/t5-,6?,7?,8?,9?,10?/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol?
5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 274.34 g/mol, XLogP of -0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-hydroxyethyl]-2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 136506848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).