2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione

C18H14N2O2S — CID 75465232

IUPAC2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCc1ccc2nc(CCN3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C18H14N2O2S/c1-11-6-7-14-15(10-11)23-16(19-14)8-9-20-17(21)12-4-2-3-5-13(12)18(20)22/h2-7,10H,8-9H2,1H3
InChIKeyZZZWJKGDGUUDQL-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.44
Rot. Bonds3

About 2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione

2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 75465232) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione
PubChem CID75465232
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione
SMILESCc1ccc2nc(CCN3C(=O)c4ccccc4C3=O)sc2c1
InChIInChI=1S/C18H14N2O2S/c1-11-6-7-14-15(10-11)23-16(19-14)8-9-20-17(21)12-4-2-3-5-13(12)18(20)22/h2-7,10H,8-9H2,1H3
InChIKeyZZZWJKGDGUUDQL-UHFFFAOYSA-N
XLogP3.44
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione (CID 75465232) is 2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione is Cc1ccc2nc(CCN3C(=O)c4ccccc4C3=O)sc2c1.
What is the InChIKey of 2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is ZZZWJKGDGUUDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-11-6-7-14-15(10-11)23-16(19-14)8-9-20-17(21)12-4-2-3-5-13(12)18(20)22/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 322.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methyl-1,3-benzothiazol-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 75465232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).