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

C22H14N2O3S — CID 1294824

IUPAC5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc(-c4nc5ccccc5s4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O3S/c1-27-15-9-7-14(8-10-15)24-21(25)16-11-6-13(12-17(16)22(24)26)20-23-18-4-2-3-5-19(18)28-20/h2-12H,1H3
InChIKeyUPHSRIFUKVILQR-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.77
Rot. Bonds3

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

5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione (PubChem CID 1294824) has the molecular formula C22H14N2O3S and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione
PubChem CID1294824
Molecular FormulaC22H14N2O3S
Molecular Weight386.43 g/mol
Exact Mass386.07
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc(-c4nc5ccccc5s4)cc3C2=O)cc1
InChIInChI=1S/C22H14N2O3S/c1-27-15-9-7-14(8-10-15)24-21(25)16-11-6-13(12-17(16)22(24)26)20-23-18-4-2-3-5-19(18)28-20/h2-12H,1H3
InChIKeyUPHSRIFUKVILQR-UHFFFAOYSA-N
XLogP4.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione
CID 1026421
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
CID 1026253
5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
CID 1026408
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121
4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione
CID 1301908
[4-(1,3-benzothiazol-2-yl)phenoxy]phosphane
CID 59576597
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione (CID 1294824) is 5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione is COc1ccc(N2C(=O)c3ccc(-c4nc5ccccc5s4)cc3C2=O)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione?
The InChIKey is UPHSRIFUKVILQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3S/c1-27-15-9-7-14(8-10-15)24-21(25)16-11-6-13(12-17(16)22(24)26)20-23-18-4-2-3-5-19(18)28-20/h2-12H,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione?
5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione has a molecular weight of 386.43 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 1294824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).