2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione

C22H14N2O2S — CID 1040954

IUPAC2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIInChI=1S/C22H14N2O2S/c1-13-6-11-18-19(12-13)27-20(23-18)14-7-9-15(10-8-14)24-21(25)16-4-2-3-5-17(16)22(24)26/h2-12H,1H3
InChIKeyWBFUJHDXWIUXQK-UHFFFAOYSA-N
MW370.43 g/mol
LogP5.07
Rot. Bonds2

About 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione

2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 1040954) has the molecular formula C22H14N2O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione
PubChem CID1040954
Molecular FormulaC22H14N2O2S
Molecular Weight370.43 g/mol
Exact Mass370.08
IUPAC Name2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione
SMILESCc1ccc2nc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIInChI=1S/C22H14N2O2S/c1-13-6-11-18-19(12-13)27-20(23-18)14-7-9-15(10-8-14)24-21(25)16-4-2-3-5-17(16)22(24)26/h2-12H,1H3
InChIKeyWBFUJHDXWIUXQK-UHFFFAOYSA-N
XLogP5.07
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.07
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-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione (CID 1040954) is 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione is Cc1ccc2nc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)sc2c1.
What is the InChIKey of 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is WBFUJHDXWIUXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S/c1-13-6-11-18-19(12-13)27-20(23-18)14-7-9-15(10-8-14)24-21(25)16-4-2-3-5-17(16)22(24)26/h2-12H,1H3.
What are the key properties of 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione?
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 370.43 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 1040954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).