5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione

C22H14N2O2S — CID 1026253

IUPAC5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4s3)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H14N2O2S/c25-21-16-11-10-15(20-23-18-8-4-5-9-19(18)27-20)12-17(16)22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyZZRXZQWYYKKKSI-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.76
Rot. Bonds3

About 5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione

5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione (PubChem CID 1026253) has the molecular formula C22H14N2O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
PubChem CID1026253
Molecular FormulaC22H14N2O2S
Molecular Weight370.43 g/mol
Exact Mass370.08
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4s3)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H14N2O2S/c25-21-16-11-10-15(20-23-18-8-4-5-9-19(18)27-20)12-17(16)22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyZZRXZQWYYKKKSI-UHFFFAOYSA-N
XLogP4.76
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.76
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

5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
CID 1026408
5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione
CID 1026421
5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 1294824
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39964683
2-[4-[8-[4-(1,3-benzothiazol-2-yl)phenyl]-2,3-diphenylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
CID 58161743
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
5-(1,3-benzothiazol-2-yl)-1-benzyl-2,6-dihydropyridin-3-one
CID 122673577

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione (CID 1026253) is 5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione is O=C1c2ccc(-c3nc4ccccc4s3)cc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione?
The InChIKey is ZZRXZQWYYKKKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S/c25-21-16-11-10-15(20-23-18-8-4-5-9-19(18)27-20)12-17(16)22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione?
5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione has a molecular weight of 370.43 g/mol, XLogP of 4.76, 3 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-benzylisoindole-1,3-dione is sourced from PubChem (CID 1026253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).