(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole

C16H18N2O3S2 — CID 56913871

IUPAC(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
SMILESCc1nc2ccc(S(=O)(=O)N3C[C@@H]4[C@H](C3)[C@H]3CC[C@@H]4O3)cc2s1
InChIInChI=1S/C16H18N2O3S2/c1-9-17-13-3-2-10(6-16(13)22-9)23(19,20)18-7-11-12(8-18)15-5-4-14(11)21-15/h2-3,6,11-12,14-15H,4-5,7-8H2,1H3/t11-,12+,14+,15-
InChIKeyBEIWKWKYLZVURF-IKARSPCKSA-N
MW350.47 g/mol
LogP2.40
Rot. Bonds2

About (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole

(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole (PubChem CID 56913871) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
PubChem CID56913871
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole
SMILESCc1nc2ccc(S(=O)(=O)N3C[C@@H]4[C@H](C3)[C@H]3CC[C@@H]4O3)cc2s1
InChIInChI=1S/C16H18N2O3S2/c1-9-17-13-3-2-10(6-16(13)22-9)23(19,20)18-7-11-12(8-18)15-5-4-14(11)21-15/h2-3,6,11-12,14-15H,4-5,7-8H2,1H3/t11-,12+,14+,15-
InChIKeyBEIWKWKYLZVURF-IKARSPCKSA-N
XLogP2.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole with MolForge

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Related Compounds

2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 154794697
(2R,3R)-2-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122104757
3-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-2-yl]propan-1-amine
CID 166291121
(3S)-1-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-ol
CID 146346248
2-methyl-5-piperazin-1-ylsulfonyl-1,3-benzothiazole
CID 46180600
1-[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine
CID 119974932
[1-[(2-tert-butyl-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 119972101
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
CID 847943
(1R,2S,6S,7R,8R)-4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-1,3-benzothiazol-6-yl]sulfonyl]-4-azatricyclo[5.2.2.02,6]undecan-8-ol
CID 167953529
2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 3239139
6-[[2-(4-cyclobutylpiperazin-1-yl)-4,5-dihydroimidazol-1-yl]sulfonyl]-2-methyl-1,3-benzothiazole;ethane
CID 145118181

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole?
The IUPAC name of (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole (CID 56913871) is (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole.
What is the SMILES notation for (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole?
The canonical SMILES for (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole is Cc1nc2ccc(S(=O)(=O)N3C[C@@H]4[C@H](C3)[C@H]3CC[C@@H]4O3)cc2s1.
What is the InChIKey of (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole?
The InChIKey is BEIWKWKYLZVURF-IKARSPCKSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-9-17-13-3-2-10(6-16(13)22-9)23(19,20)18-7-11-12(8-18)15-5-4-14(11)21-15/h2-3,6,11-12,14-15H,4-5,7-8H2,1H3/t11-,12+,14+,15-.
What are the key properties of (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole?
(3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole has a molecular weight of 350.47 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole is sourced from PubChem (CID 56913871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).