2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione

C26H16N2O2S2 — CID 21208709

IUPAC2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1
InChIInChI=1S/C26H16N2O2S2/c29-24-20-10-3-4-11-21(20)25(30)28(24)18-12-13-22-23(14-18)32-26(27-22)31-15-17-8-5-7-16-6-1-2-9-19(16)17/h1-14H,15H2
InChIKeyOJRCIWGZNFHAKK-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.54
Rot. Bonds4

About 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione

2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione (PubChem CID 21208709) has the molecular formula C26H16N2O2S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
PubChem CID21208709
Molecular FormulaC26H16N2O2S2
Molecular Weight452.56 g/mol
Exact Mass452.07
IUPAC Name2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1
InChIInChI=1S/C26H16N2O2S2/c29-24-20-10-3-4-11-21(20)25(30)28(24)18-12-13-22-23(14-18)32-26(27-22)31-15-17-8-5-7-16-6-1-2-9-19(16)17/h1-14H,15H2
InChIKeyOJRCIWGZNFHAKK-UHFFFAOYSA-N
XLogP6.54
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.54
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

2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione
CID 21208663
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
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156
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-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 2264126
2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 5074035
N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3741046
2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione
CID 124530119
2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23967279
N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 23767207

Frequently Asked Questions

What is the IUPAC name of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione (CID 21208709) is 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3cccc4ccccc34)sc2c1.
What is the InChIKey of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The InChIKey is OJRCIWGZNFHAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2S2/c29-24-20-10-3-4-11-21(20)25(30)28(24)18-12-13-22-23(14-18)32-26(27-22)31-15-17-8-5-7-16-6-1-2-9-19(16)17/h1-14H,15H2.
What are the key properties of 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione has a molecular weight of 452.56 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 21208709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).