(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

C10H17FN2O3S — CID 137176883

IUPAC(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
SMILESCC/N=C1/N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(C)O)O[C@@H]2S1
InChIInChI=1S/C10H17FN2O3S/c1-3-12-10-13-6-5(11)7(15)8(4(2)14)16-9(6)17-10/h4-9,14-15H,3H2,1-2H3,(H,12,13)/t4?,5-,6+,7-,8+,9+/m0/s1
InChIKeyJUBDIOYUYOXOKG-KFNJOTLCSA-N
MW264.32 g/mol
LogP-0.13
Rot. Bonds2

About (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

(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 (PubChem CID 137176883) has the molecular formula C10H17FN2O3S and a molecular weight of 264.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137176883
Molecular FormulaC10H17FN2O3S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name(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
SMILESCC/N=C1/N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(C)O)O[C@@H]2S1
InChIInChI=1S/C10H17FN2O3S/c1-3-12-10-13-6-5(11)7(15)8(4(2)14)16-9(6)17-10/h4-9,14-15H,3H2,1-2H3,(H,12,13)/t4?,5-,6+,7-,8+,9+/m0/s1
InChIKeyJUBDIOYUYOXOKG-KFNJOTLCSA-N
XLogP-0.13
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/N=C1/N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(C)O)O[C@@H]2S1.
What is the InChIKey of (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?
The InChIKey is JUBDIOYUYOXOKG-KFNJOTLCSA-N. The full InChI is InChI=1S/C10H17FN2O3S/c1-3-12-10-13-6-5(11)7(15)8(4(2)14)16-9(6)17-10/h4-9,14-15H,3H2,1-2H3,(H,12,13)/t4?,5-,6+,7-,8+,9+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 264.32 g/mol, XLogP of -0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137176883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).