2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide

C21H18BrN5S — CID 173437107

IUPAC2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide
SMILESBr.Cc1ccc(N2N=C(c3ccccc3)NN2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N5S.BrH/c1-15-11-13-17(14-12-15)25-23-20(16-7-3-2-4-8-16)24-26(25)21-22-18-9-5-6-10-19(18)27-21;/h2-14H,1H3,(H,23,24);1H
InChIKeyKRKQPRJQBTVZNQ-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.29
Rot. Bonds3

About 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide

2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide (PubChem CID 173437107) has the molecular formula C21H18BrN5S and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide
PubChem CID173437107
Molecular FormulaC21H18BrN5S
Molecular Weight452.38 g/mol
Exact Mass451.05
IUPAC Name2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide
SMILESBr.Cc1ccc(N2N=C(c3ccccc3)NN2c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H17N5S.BrH/c1-15-11-13-17(14-12-15)25-23-20(16-7-3-2-4-8-16)24-26(25)21-22-18-9-5-6-10-19(18)27-21;/h2-14H,1H3,(H,23,24);1H
InChIKeyKRKQPRJQBTVZNQ-UHFFFAOYSA-N
XLogP5.29
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide?
The IUPAC name of 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide (CID 173437107) is 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide.
What is the SMILES notation for 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide?
The canonical SMILES for 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide is Br.Cc1ccc(N2N=C(c3ccccc3)NN2c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide?
The InChIKey is KRKQPRJQBTVZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S.BrH/c1-15-11-13-17(14-12-15)25-23-20(16-7-3-2-4-8-16)24-26(25)21-22-18-9-5-6-10-19(18)27-21;/h2-14H,1H3,(H,23,24);1H.
What are the key properties of 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide?
2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide has a molecular weight of 452.38 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide is sourced from PubChem (CID 173437107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).