(6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C12H17F3N2O3S — CID 69084332

IUPAC(6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC[C@@H](C1OC2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c1-5(12(13,14)15)9-8(19)7(18)6-10(20-9)21-11(16-6)17-3-2-4-17/h5-10,18-19H,2-4H2,1H3/t5-,6+,7+,8-,9?,10?/m0/s1
InChIKeyGBGQANPJTDTKMO-QSFBUJSSSA-N
MW326.34 g/mol
LogP0.81
Rot. Bonds1

About (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69084332) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69084332
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name(6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC[C@@H](C1OC2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O3S/c1-5(12(13,14)15)9-8(19)7(18)6-10(20-9)21-11(16-6)17-3-2-4-17/h5-10,18-19H,2-4H2,1H3/t5-,6+,7+,8-,9?,10?/m0/s1
InChIKeyGBGQANPJTDTKMO-QSFBUJSSSA-N
XLogP0.81
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69084332) is (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C[C@@H](C1OC2SC(N3CCC3)=N[C@@H]2[C@@H](O)[C@@H]1O)C(F)(F)F.
What is the InChIKey of (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is GBGQANPJTDTKMO-QSFBUJSSSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-5(12(13,14)15)9-8(19)7(18)6-10(20-9)21-11(16-6)17-3-2-4-17/h5-10,18-19H,2-4H2,1H3/t5-,6+,7+,8-,9?,10?/m0/s1.
What are the key properties of (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 326.34 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,7aR)-2-(azetidin-1-yl)-5-[(2S)-1,1,1-trifluoropropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69084332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).