[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

C16H16N2O3S — CID 100617247

IUPAC[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESO=C(c1ccc2[nH]c(=S)oc2c1)N1C[C@H]2[C@H](C1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C16H16N2O3S/c19-15(8-1-2-11-14(5-8)21-16(22)17-11)18-6-9-10(7-18)13-4-3-12(9)20-13/h1-2,5,9-10,12-13H,3-4,6-7H2,(H,17,22)/t9-,10-,12+,13+/m0/s1
InChIKeyWSFFRAALCQJBCL-YRRQLQLVSA-N
MW316.38 g/mol
LogP2.74
Rot. Bonds1

About [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone

[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (PubChem CID 100617247) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
PubChem CID100617247
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
SMILESO=C(c1ccc2[nH]c(=S)oc2c1)N1C[C@H]2[C@H](C1)[C@H]1CC[C@H]2O1
InChIInChI=1S/C16H16N2O3S/c19-15(8-1-2-11-14(5-8)21-16(22)17-11)18-6-9-10(7-18)13-4-3-12(9)20-13/h1-2,5,9-10,12-13H,3-4,6-7H2,(H,17,22)/t9-,10-,12+,13+/m0/s1
InChIKeyWSFFRAALCQJBCL-YRRQLQLVSA-N
XLogP2.74
TPSA58.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone with MolForge

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Related Compounds

[(1S,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 95931355
tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 102561604
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99631742
2,2-dimethyl-N-[[(3S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 99813188
2,2-dimethyl-N-[[1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl]propanamide
CID 102558752
[(4R)-4-propoxyazepan-1-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99813177
2-[(2S)-1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidin-2-yl]acetamide
CID 99564778
[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone
CID 99698759
N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 99833542
2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 139450362
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 100908067
tert-butyl 1-(2-sulfanylidene-3H-1,3-benzoxazole-6-carbonyl)piperidine-2-carboxylate
CID 119033591

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone (CID 100617247) is [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is O=C(c1ccc2[nH]c(=S)oc2c1)N1C[C@H]2[C@H](C1)[C@H]1CC[C@H]2O1.
What is the InChIKey of [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
The InChIKey is WSFFRAALCQJBCL-YRRQLQLVSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-15(8-1-2-11-14(5-8)21-16(22)17-11)18-6-9-10(7-18)13-4-3-12(9)20-13/h1-2,5,9-10,12-13H,3-4,6-7H2,(H,17,22)/t9-,10-,12+,13+/m0/s1.
What are the key properties of [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone?
[(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone has a molecular weight of 316.38 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7R,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 100617247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).