[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium

C18H22N3O2S+ — CID 11938525

IUPAC[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium
SMILESC[NH+](Cc1nc2ccccc2s1)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C18H21N3O2S/c1-20(10-16-19-14-8-4-5-9-15(14)24-16)11-21-17(22)12-6-2-3-7-13(12)18(21)23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3/p+1/t12-,13-/m0/s1
InChIKeyQIYXGOKQOAHTCJ-STQMWFEESA-O
MW344.46 g/mol
LogP1.44
Rot. Bonds4

About [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium

[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium (PubChem CID 11938525) has the molecular formula C18H22N3O2S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium.

Molecular Properties

Compound Name[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium
PubChem CID11938525
Molecular FormulaC18H22N3O2S+
Molecular Weight344.46 g/mol
Exact Mass344.14
IUPAC Name[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium
SMILESC[NH+](Cc1nc2ccccc2s1)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C18H21N3O2S/c1-20(10-16-19-14-8-4-5-9-15(14)24-16)11-21-17(22)12-6-2-3-7-13(12)18(21)23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3/p+1/t12-,13-/m0/s1
InChIKeyQIYXGOKQOAHTCJ-STQMWFEESA-O
XLogP1.44
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium with MolForge

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium
CID 9282462
1,3-benzothiazol-2-ylmethyl-methyl-[[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]azanium
CID 9282278
2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78822432
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 2677046
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 86858144
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 8802976
1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
CID 9282551
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
The IUPAC name of [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium (CID 11938525) is [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium.
What is the SMILES notation for [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
The canonical SMILES for [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium is C[NH+](Cc1nc2ccccc2s1)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
The InChIKey is QIYXGOKQOAHTCJ-STQMWFEESA-O. The full InChI is InChI=1S/C18H21N3O2S/c1-20(10-16-19-14-8-4-5-9-15(14)24-16)11-21-17(22)12-6-2-3-7-13(12)18(21)23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3/p+1/t12-,13-/m0/s1.
What are the key properties of [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium?
[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium has a molecular weight of 344.46 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium is sourced from PubChem (CID 11938525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).