(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one

C16H16FN3O3S — CID 162761493

IUPAC(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2CO[C@@H](CF)C[C@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C16H16FN3O3S/c17-6-8-5-11-10(7-23-8)18-15(21)20(11)16-19-14-9-3-4-22-12(9)1-2-13(14)24-16/h1-2,8,10-11H,3-7H2,(H,18,21)/t8-,10+,11-/m1/s1
InChIKeyBHYKPKSGNXVDSJ-DVVUODLYSA-N
MW349.39 g/mol
LogP2.26
Rot. Bonds2

About (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one

(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one (PubChem CID 162761493) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
PubChem CID162761493
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2CO[C@@H](CF)C[C@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C16H16FN3O3S/c17-6-8-5-11-10(7-23-8)18-15(21)20(11)16-19-14-9-3-4-22-12(9)1-2-13(14)24-16/h1-2,8,10-11H,3-7H2,(H,18,21)/t8-,10+,11-/m1/s1
InChIKeyBHYKPKSGNXVDSJ-DVVUODLYSA-N
XLogP2.26
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one (CID 162761493) is (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one is O=C1N[C@H]2CO[C@@H](CF)C[C@H]2N1c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The InChIKey is BHYKPKSGNXVDSJ-DVVUODLYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c17-6-8-5-11-10(7-23-8)18-15(21)20(11)16-19-14-9-3-4-22-12(9)1-2-13(14)24-16/h1-2,8,10-11H,3-7H2,(H,18,21)/t8-,10+,11-/m1/s1.
What are the key properties of (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one has a molecular weight of 349.39 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(fluoromethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one is sourced from PubChem (CID 162761493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).