[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

C11H16F2N2O3S — CID 173053548

IUPAC[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCC2N/C(=N/CC(F)F)SC2O1
InChIInChI=1S/C11H16F2N2O3S/c1-6(16)17-5-7-2-3-8-10(18-7)19-11(15-8)14-4-9(12)13/h7-10H,2-5H2,1H3,(H,14,15)/t7-,8?,10?/m1/s1
InChIKeyBRYQMSHROANKGN-ZNFPMYQNSA-N
MW294.32 g/mol
LogP1.38
Rot. Bonds4

About [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 173053548) has the molecular formula C11H16F2N2O3S and a molecular weight of 294.32 g/mol. Its IUPAC name is [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
PubChem CID173053548
Molecular FormulaC11H16F2N2O3S
Molecular Weight294.32 g/mol
Exact Mass294.08
IUPAC Name[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CCC2N/C(=N/CC(F)F)SC2O1
InChIInChI=1S/C11H16F2N2O3S/c1-6(16)17-5-7-2-3-8-10(18-7)19-11(15-8)14-4-9(12)13/h7-10H,2-5H2,1H3,(H,14,15)/t7-,8?,10?/m1/s1
InChIKeyBRYQMSHROANKGN-ZNFPMYQNSA-N
XLogP1.38
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate
CID 137247779
[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3,3-difluoropropylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 136597429
[(3aS,5R,6R,7S,7aR)-2-[3-[[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-2-ylidene]amino]-2-hydroxypropyl]imino-6,7-diacetyloxy-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]thiazol-5-yl]methyl acetate
CID 136703561
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
[(5R)-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173098274
[(5R,6S,7R)-6,7-diacetyloxy-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 135907982
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
(1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 136506920
[(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173053460
[2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 143636904
(1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol
CID 136506917
(5-acetyloxy-6-hydroxyoxan-2-yl)methyl acetate
CID 142113480

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The IUPAC name of [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (CID 173053548) is [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.
What is the SMILES notation for [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The canonical SMILES for [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is CC(=O)OC[C@H]1CCC2N/C(=N/CC(F)F)SC2O1.
What is the InChIKey of [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The InChIKey is BRYQMSHROANKGN-ZNFPMYQNSA-N. The full InChI is InChI=1S/C11H16F2N2O3S/c1-6(16)17-5-7-2-3-8-10(18-7)19-11(15-8)14-4-9(12)13/h7-10H,2-5H2,1H3,(H,14,15)/t7-,8?,10?/m1/s1.
What are the key properties of [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 294.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 173053548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).