(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H14N2O2S — CID 2253497

IUPAC(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C15H14N2O2S/c18-13-9-5-1-2-6-10(9)14(19)17(13)15-16-11-7-3-4-8-12(11)20-15/h3-4,7-10H,1-2,5-6H2/t9-,10-/m1/s1
InChIKeyQJYRKMBJMNUDBY-NXEZZACHSA-N
MW286.36 g/mol
LogP2.98
Rot. Bonds1

About (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2253497) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2253497
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C15H14N2O2S/c18-13-9-5-1-2-6-10(9)14(19)17(13)15-16-11-7-3-4-8-12(11)20-15/h3-4,7-10H,1-2,5-6H2/t9-,10-/m1/s1
InChIKeyQJYRKMBJMNUDBY-NXEZZACHSA-N
XLogP2.98
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(15S,19S)-17-(1,3-benzothiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1115425
(3aR,7aR)-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98232303
[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 11938525
(3R)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 7335607
2-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-one
CID 66022565
3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60790908
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 2677046
(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 1270697
2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 56737882
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
2-cyclopentylsulfonyl-1,3-benzothiazole
CID 101459308
(3S)-1-(1,3-benzothiazol-2-yl)-3-[(4-chlorophenyl)methyl]pyrrolidine-2,5-dione
CID 1079268

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2253497) is (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1nc2ccccc2s1.
What is the InChIKey of (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QJYRKMBJMNUDBY-NXEZZACHSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-13-9-5-1-2-6-10(9)14(19)17(13)15-16-11-7-3-4-8-12(11)20-15/h3-4,7-10H,1-2,5-6H2/t9-,10-/m1/s1.
What are the key properties of (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 286.36 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2253497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).