2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione

C22H13BrN2O2S2 — CID 4235792

IUPAC2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C22H13BrN2O2S2/c23-14-7-5-13(6-8-14)12-28-22-24-18-10-9-15(11-19(18)29-22)25-20(26)16-3-1-2-4-17(16)21(25)27/h1-11H,12H2
InChIKeyTZAUUPPTGYDGOL-UHFFFAOYSA-N
MW481.40 g/mol
LogP6.15
Rot. Bonds4

About 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione (PubChem CID 4235792) has the molecular formula C22H13BrN2O2S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
PubChem CID4235792
Molecular FormulaC22H13BrN2O2S2
Molecular Weight481.40 g/mol
Exact Mass479.96
IUPAC Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3ccc(Br)cc3)sc2c1
InChIInChI=1S/C22H13BrN2O2S2/c23-14-7-5-13(6-8-14)12-28-22-24-18-10-9-15(11-19(18)29-22)25-20(26)16-3-1-2-4-17(16)21(25)27/h1-11H,12H2
InChIKeyTZAUUPPTGYDGOL-UHFFFAOYSA-N
XLogP6.15
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]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

2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 21208709
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
2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 2264126
N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 126338627
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione
CID 21208663
N-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-methylbenzamide
CID 5009481
N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3741046
4-[[6-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
CID 98122539
N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3999142
2-benzylsulfanyl-1,3-benzothiazol-6-ol
CID 14749857

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione (CID 4235792) is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3ccc(Br)cc3)sc2c1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
The InChIKey is TZAUUPPTGYDGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O2S2/c23-14-7-5-13(6-8-14)12-28-22-24-18-10-9-15(11-19(18)29-22)25-20(26)16-3-1-2-4-17(16)21(25)27/h1-11H,12H2.
What are the key properties of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione?
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione has a molecular weight of 481.40 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 4235792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).