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

C18H20N2O2S2 — CID 2881020

IUPAC2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)Sc1nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2s1
InChIInChI=1S/C18H20N2O2S2/c1-10(2)23-18-19-14-8-7-11(9-15(14)24-18)20-16(21)12-5-3-4-6-13(12)17(20)22/h7-10,12-13H,3-6H2,1-2H3
InChIKeyQUWHDAOYMJCXSQ-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.48
Rot. Bonds3

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

2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2881020) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2881020
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)Sc1nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2s1
InChIInChI=1S/C18H20N2O2S2/c1-10(2)23-18-19-14-8-7-11(9-15(14)24-18)20-16(21)12-5-3-4-6-13(12)17(20)22/h7-10,12-13H,3-6H2,1-2H3
InChIKeyQUWHDAOYMJCXSQ-UHFFFAOYSA-N
XLogP4.48
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2881020) is 2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(C)Sc1nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2s1.
What is the InChIKey of 2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QUWHDAOYMJCXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-10(2)23-18-19-14-8-7-11(9-15(14)24-18)20-16(21)12-5-3-4-6-13(12)17(20)22/h7-10,12-13H,3-6H2,1-2H3.
What are the key properties of 2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 360.50 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2881020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).