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

C16H14N4O3S — CID 170519521

IUPAC(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
SMILES[C-]#[N+][C@H]1C[C@@H]2[C@H](CO1)NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C16H14N4O3S/c1-17-13-6-10-9(7-23-13)18-15(21)20(10)16-19-14-8-4-5-22-11(8)2-3-12(14)24-16/h2-3,9-10,13H,4-7H2,(H,18,21)/t9-,10+,13+/m0/s1
InChIKeyRPJVVNUEMODIOG-OPQQBVKSSA-N
MW342.38 g/mol
LogP2.16
Rot. Bonds1

About (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-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-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one (PubChem CID 170519521) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-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-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
PubChem CID170519521
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name(3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
SMILES[C-]#[N+][C@H]1C[C@@H]2[C@H](CO1)NC(=O)N2c1nc2c3c(ccc2s1)OCC3
InChIInChI=1S/C16H14N4O3S/c1-17-13-6-10-9(7-23-13)18-15(21)20(10)16-19-14-8-4-5-22-11(8)2-3-12(14)24-16/h2-3,9-10,13H,4-7H2,(H,18,21)/t9-,10+,13+/m0/s1
InChIKeyRPJVVNUEMODIOG-OPQQBVKSSA-N
XLogP2.16
TPSA68.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6S,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 162761451
1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-ethyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one
CID 170379728
(3aS,7aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-(oxetan-3-yl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 162761522
(3aR,4R,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4-(dimethylamino)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445465
2-[[(3aR,5S,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]amino]acetonitrile
CID 177070937
(3aS,8aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-5-methyl-3a,4,6,7,8,8a-hexahydro-3H-imidazo[4,5-c]azepin-2-one
CID 170032351
tert-butyl N-[(3aR,5R,6aS)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-5-yl]carbamate
CID 177070929
1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)spiro[3,3a,4,5,7,7a-hexahydroimidazo[4,5-c]pyridine-6,1'-cyclopropane]-2-one
CID 170032658
(3aR,6R,6aS)-6-amino-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445502
5-(azetidin-3-yl)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 170032646
(5S)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-4,5-dimethylimidazolidin-2-one
CID 166682478
(3aS,6S,6aR)-3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-(dimethylamino)-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazol-2-one
CID 167445492

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-isocyano-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-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one (CID 170519521) is (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-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-isocyano-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-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one is [C-]#[N+][C@H]1C[C@@H]2[C@H](CO1)NC(=O)N2c1nc2c3c(ccc2s1)OCC3.
What is the InChIKey of (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one?
The InChIKey is RPJVVNUEMODIOG-OPQQBVKSSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-17-13-6-10-9(7-23-13)18-15(21)20(10)16-19-14-8-4-5-22-11(8)2-3-12(14)24-16/h2-3,9-10,13H,4-7H2,(H,18,21)/t9-,10+,13+/m0/s1.
What are the key properties of (3aR,6R,7aR)-1-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-yl)-6-isocyano-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-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one has a molecular weight of 342.38 g/mol, XLogP of 2.16, 1 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-isocyano-3,3a,4,6,7,7a-hexahydropyrano[3,4-d]imidazol-2-one is sourced from PubChem (CID 170519521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).