2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole

C20H11BrN2S2 — CID 139449990

IUPAC2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
SMILESBrc1cc(-c2nc3ccccc3s2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H11BrN2S2/c21-14-10-12(19-22-15-5-1-3-7-17(15)24-19)9-13(11-14)20-23-16-6-2-4-8-18(16)25-20/h1-11H
InChIKeyNPONBJWZBYTLJX-UHFFFAOYSA-N
MW423.36 g/mol
LogP7.00
Rot. Bonds2

About 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole (PubChem CID 139449990) has the molecular formula C20H11BrN2S2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
PubChem CID139449990
Molecular FormulaC20H11BrN2S2
Molecular Weight423.36 g/mol
Exact Mass421.95
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
SMILESBrc1cc(-c2nc3ccccc3s2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C20H11BrN2S2/c21-14-10-12(19-22-15-5-1-3-7-17(15)24-19)9-13(11-14)20-23-16-6-2-4-8-18(16)25-20/h1-11H
InChIKeyNPONBJWZBYTLJX-UHFFFAOYSA-N
XLogP7.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 89196676
CID 89196676
2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
5-(1,3-benzothiazol-2-yl)-2-bromoaniline
CID 762786
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092
2-(6-bromo-9,10-diphenylanthracen-2-yl)-1,3-benzothiazole
CID 142722326
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole (CID 139449990) is 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole is Brc1cc(-c2nc3ccccc3s2)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole?
The InChIKey is NPONBJWZBYTLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN2S2/c21-14-10-12(19-22-15-5-1-3-7-17(15)24-19)9-13(11-14)20-23-16-6-2-4-8-18(16)25-20/h1-11H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole?
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole has a molecular weight of 423.36 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole is sourced from PubChem (CID 139449990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).