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

C15H14FN3O3S — CID 162761539

IUPAC(3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2COC(F)C[C@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C15H14FN3O3S/c16-12-5-9-8(6-22-12)17-14(20)19(9)15-18-13-7-3-4-21-10(7)1-2-11(13)23-15/h1-2,8-9,12H,3-6H2,(H,17,20)/t8-,9+,12?/m0/s1
InChIKeyCSHQJTIDMSFUGD-JIMHFIIXSA-N
MW335.36 g/mol
LogP2.21
Rot. Bonds1

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

(3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one (PubChem CID 162761539) has the molecular formula C15H14FN3O3S and a molecular weight of 335.36 g/mol. Its IUPAC name is (3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
PubChem CID162761539
Molecular FormulaC15H14FN3O3S
Molecular Weight335.36 g/mol
Exact Mass335.07
IUPAC Name(3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
SMILESO=C1N[C@H]2COC(F)C[C@H]2N1c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C15H14FN3O3S/c16-12-5-9-8(6-22-12)17-14(20)19(9)15-18-13-7-3-4-21-10(7)1-2-11(13)23-15/h1-2,8-9,12H,3-6H2,(H,17,20)/t8-,9+,12?/m0/s1
InChIKeyCSHQJTIDMSFUGD-JIMHFIIXSA-N
XLogP2.21
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-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,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The IUPAC name of (3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one (CID 162761539) is (3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The canonical SMILES for (3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one is O=C1N[C@H]2COC(F)C[C@H]2N1c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of (3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The InChIKey is CSHQJTIDMSFUGD-JIMHFIIXSA-N. The full InChI is InChI=1S/C15H14FN3O3S/c16-12-5-9-8(6-22-12)17-14(20)19(9)15-18-13-7-3-4-21-10(7)1-2-11(13)23-15/h1-2,8-9,12H,3-6H2,(H,17,20)/t8-,9+,12?/m0/s1.
What are the key properties of (3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
(3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one has a molecular weight of 335.36 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-fluoro-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one is sourced from PubChem (CID 162761539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).