2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione

C24H18N2O4S2 — CID 2264126

IUPAC2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESCOc1ccccc1OCCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C24H18N2O4S2/c1-29-19-8-4-5-9-20(19)30-12-13-31-24-25-18-11-10-15(14-21(18)32-24)26-22(27)16-6-2-3-7-17(16)23(26)28/h2-11,14H,12-13H2,1H3
InChIKeyBWPWKWBJBJRNEK-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.28
Rot. Bonds7

About 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione

2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione (PubChem CID 2264126) has the molecular formula C24H18N2O4S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
PubChem CID2264126
Molecular FormulaC24H18N2O4S2
Molecular Weight462.55 g/mol
Exact Mass462.07
IUPAC Name2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESCOc1ccccc1OCCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C24H18N2O4S2/c1-29-19-8-4-5-9-20(19)30-12-13-31-24-25-18-11-10-15(14-21(18)32-24)26-22(27)16-6-2-3-7-17(16)23(26)28/h2-11,14H,12-13H2,1H3
InChIKeyBWPWKWBJBJRNEK-UHFFFAOYSA-N
XLogP5.28
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione with MolForge

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Related Compounds

3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 21208709
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 4235792
2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 1121364
1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione
CID 30842999
N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 23767207
N-[(Z)-[5-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 124529566
N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3999142
2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione
CID 124530119
N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3741046
2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23967279

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione (CID 2264126) is 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione is COc1ccccc1OCCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1.
What is the InChIKey of 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The InChIKey is BWPWKWBJBJRNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S2/c1-29-19-8-4-5-9-20(19)30-12-13-31-24-25-18-11-10-15(14-21(18)32-24)26-22(27)16-6-2-3-7-17(16)23(26)28/h2-11,14H,12-13H2,1H3.
What are the key properties of 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione has a molecular weight of 462.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 2264126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).