5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole

C21H12BrNS — CID 174295877

IUPAC5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole
SMILESBrc1cc2c(ccc3nc(-c4ccccc4)sc32)c2ccccc12
InChIInChI=1S/C21H12BrNS/c22-18-12-17-15(14-8-4-5-9-16(14)18)10-11-19-20(17)24-21(23-19)13-6-2-1-3-7-13/h1-12H
InChIKeyUCFBSKKGXKIUQF-UHFFFAOYSA-N
MW390.31 g/mol
LogP7.03
Rot. Bonds1

About 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole

5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole (PubChem CID 174295877) has the molecular formula C21H12BrNS and a molecular weight of 390.31 g/mol. Its IUPAC name is 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole.

Molecular Properties

Compound Name5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole
PubChem CID174295877
Molecular FormulaC21H12BrNS
Molecular Weight390.31 g/mol
Exact Mass388.99
IUPAC Name5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole
SMILESBrc1cc2c(ccc3nc(-c4ccccc4)sc32)c2ccccc12
InChIInChI=1S/C21H12BrNS/c22-18-12-17-15(14-8-4-5-9-16(14)18)10-11-19-20(17)24-21(23-19)13-6-2-1-3-7-13/h1-12H
InChIKeyUCFBSKKGXKIUQF-UHFFFAOYSA-N
XLogP7.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g][1,3]benzothiazole
CID 138633562
2-phenyl-6H-pyrazolo[5,4-g][1,3]benzothiazole
CID 162412475
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzothiazole
CID 156556062
2-[4-[4-(3-bromophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-10H-[1,3]thiazolo[5,4-a]carbazole
CID 138474055
7-dibenzofuran-4-yl-2-phenylbenzo[g][1,3]benzothiazole
CID 138633662
6,7-dimethoxy-2-phenyl-1,3-benzothiazole
CID 101432733
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole
CID 174066680
6-ethyl-2-phenyl-[1,3]thiazolo[5,4-f]quinolin-7-one
CID 102105500
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylbenzo[g][1,3]benzothiazole
CID 138636119
7-chloro-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167123681

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole?
The IUPAC name of 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole (CID 174295877) is 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole.
What is the SMILES notation for 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole?
The canonical SMILES for 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole is Brc1cc2c(ccc3nc(-c4ccccc4)sc32)c2ccccc12.
What is the InChIKey of 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole?
The InChIKey is UCFBSKKGXKIUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrNS/c22-18-12-17-15(14-8-4-5-9-16(14)18)10-11-19-20(17)24-21(23-19)13-6-2-1-3-7-13/h1-12H.
What are the key properties of 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole?
5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole has a molecular weight of 390.31 g/mol, XLogP of 7.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-phenylnaphtho[1,2-g][1,3]benzothiazole is sourced from PubChem (CID 174295877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).