2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole

C28H17BrN2S2 — CID 56641874

IUPAC2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESBrc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C28H17BrN2S2/c29-20-16-14-19(15-17-20)26-27(33-28-31-23-12-6-7-13-24(23)32-28)25(18-8-2-1-3-9-18)21-10-4-5-11-22(21)30-26/h1-17H
InChIKeyJYRKJTZTSWNDKP-UHFFFAOYSA-N
MW525.50 g/mol
LogP9.09
Rot. Bonds4

About 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole

2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (PubChem CID 56641874) has the molecular formula C28H17BrN2S2 and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
PubChem CID56641874
Molecular FormulaC28H17BrN2S2
Molecular Weight525.50 g/mol
Exact Mass524.00
IUPAC Name2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESBrc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C28H17BrN2S2/c29-20-16-14-19(15-17-20)26-27(33-28-31-23-12-6-7-13-24(23)32-28)25(18-8-2-1-3-9-18)21-10-4-5-11-22(21)30-26/h1-17H
InChIKeyJYRKJTZTSWNDKP-UHFFFAOYSA-N
XLogP9.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Bromophenyl)benzothiazole
CID 2320602
2-[(4-Bromobenzyl)sulfanyl]-1,3-benzothiazole
CID 3008308
2-Benzothiazol-2-yl-quinoline
CID 699802
2-(2-Quinolylthio)benzothiazole
CID 5066855
2-[[2-(4-Bromophenyl)-4-phenyl-3-quinolyl]sulfanyl]-5-methyl-1,3,4-thiadiazole
CID 56589574
2-(4,7-Dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 8002830
2-[(2,4-Diphenyl-3-quinolyl)sulfanyl]-1,3-benzothiazole
CID 56641749
2-[[4-Phenyl-2-(p-tolyl)-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641872
2-[[2-(4-Chlorophenyl)-4-phenyl-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641873
2-[[2-(2-Naphthyl)-4-phenyl-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641876
2-[[4-Phenyl-2-(4-phenylphenyl)-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56642000
2-[4-(4-Bromophenyl)phthalazin-1-yl]sulfanyl-1,3-benzothiazole
CID 71477504

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole (CID 56641874) is 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is Brc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is JYRKJTZTSWNDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN2S2/c29-20-16-14-19(15-17-20)26-27(33-28-31-23-12-6-7-13-24(23)32-28)25(18-8-2-1-3-9-18)21-10-4-5-11-22(21)30-26/h1-17H.
What are the key properties of 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole?
2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 525.50 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 56641874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).