(3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol

C12H19FN2O3S — CID 136607190

IUPAC(3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESC/N=C1/N[C@@H]2[C@@H](F)[C@H](O)[C@@H]([C@@H](O)C3CCC3)O[C@@H]2S1
InChIInChI=1S/C12H19FN2O3S/c1-14-12-15-7-6(13)9(17)10(18-11(7)19-12)8(16)5-3-2-4-5/h5-11,16-17H,2-4H2,1H3,(H,14,15)/t6-,7-,8+,9+,10-,11-/m1/s1
InChIKeyWLJQSLNDQFCZQE-VFZPANTDSA-N
MW290.36 g/mol
LogP0.26
Rot. Bonds2

About (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol

(3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (PubChem CID 136607190) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
PubChem CID136607190
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name(3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
SMILESC/N=C1/N[C@@H]2[C@@H](F)[C@H](O)[C@@H]([C@@H](O)C3CCC3)O[C@@H]2S1
InChIInChI=1S/C12H19FN2O3S/c1-14-12-15-7-6(13)9(17)10(18-11(7)19-12)8(16)5-3-2-4-5/h5-11,16-17H,2-4H2,1H3,(H,14,15)/t6-,7-,8+,9+,10-,11-/m1/s1
InChIKeyWLJQSLNDQFCZQE-VFZPANTDSA-N
XLogP0.26
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol with MolForge

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Related Compounds

Thiamet G
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2-(Ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136240571
(3aR,5R,6S,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136416802
(3aR,5R,6R,7R,7aR)-7-fluoro-5-(hydroxymethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136416923
(3aR,5R,6S,7R,7aR)-2-(cyclopropylmethylimino)-5-[(1S)-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331725
(3aR,5R,6S,7R,7aR)-2-(2-fluoroethylimino)-5-[(1S)-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331743
(3aR,5S,6S,7R,7aR)-5-[(1R)-1-fluoroethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331788
(3aR,5R,6S,7R,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331816
(3aR,5R,6S,7R,7aR)-2-ethylimino-5-[(1S)-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136331833
(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136396625
(3aR,5R,6S,7R,7aR)-5-[(1S)-1-hydroxyethyl]-2-propylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136406560
US9409924, (3aR,5R,6R,7S,7aR)-2-(ethylamino)-7-fluoro-5-(hydroxymethyl)-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 136416822

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The IUPAC name of (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol (CID 136607190) is (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol.
What is the SMILES notation for (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The canonical SMILES for (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is C/N=C1/N[C@@H]2[C@@H](F)[C@H](O)[C@@H]([C@@H](O)C3CCC3)O[C@@H]2S1.
What is the InChIKey of (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
The InChIKey is WLJQSLNDQFCZQE-VFZPANTDSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-14-12-15-7-6(13)9(17)10(18-11(7)19-12)8(16)5-3-2-4-5/h5-11,16-17H,2-4H2,1H3,(H,14,15)/t6-,7-,8+,9+,10-,11-/m1/s1.
What are the key properties of (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol?
(3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol has a molecular weight of 290.36 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7R,7aR)-5-[(S)-cyclobutyl(hydroxy)methyl]-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol is sourced from PubChem (CID 136607190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).