5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione

C21H11BrN2O2S — CID 1026421

IUPAC5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4s3)cc2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C21H11BrN2O2S/c22-13-6-8-14(9-7-13)24-20(25)15-10-5-12(11-16(15)21(24)26)19-23-17-3-1-2-4-18(17)27-19/h1-11H
InChIKeyQFIIJAYWNRULDL-UHFFFAOYSA-N
MW435.30 g/mol
LogP5.53
Rot. Bonds2

About 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione

5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione (PubChem CID 1026421) has the molecular formula C21H11BrN2O2S and a molecular weight of 435.30 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione
PubChem CID1026421
Molecular FormulaC21H11BrN2O2S
Molecular Weight435.30 g/mol
Exact Mass433.97
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4s3)cc2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C21H11BrN2O2S/c22-13-6-8-14(9-7-13)24-20(25)15-10-5-12(11-16(15)21(24)26)19-23-17-3-1-2-4-18(17)27-19/h1-11H
InChIKeyQFIIJAYWNRULDL-UHFFFAOYSA-N
XLogP5.53
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.30
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 1294824
5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
CID 1026253
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
CID 1026408
2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
CID 89196676
CID 89196676
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)thieno[2,3-f][1]benzothiol-6-yl]-2-phenylisoindole-1,3-dione
CID 177079593
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089
2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
CID 142722326

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione (CID 1026421) is 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione is O=C1c2ccc(-c3nc4ccccc4s3)cc2C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione?
The InChIKey is QFIIJAYWNRULDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrN2O2S/c22-13-6-8-14(9-7-13)24-20(25)15-10-5-12(11-16(15)21(24)26)19-23-17-3-1-2-4-18(17)27-19/h1-11H.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione?
5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione has a molecular weight of 435.30 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione is sourced from PubChem (CID 1026421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).