6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole

C16H10BrN3S — CID 67404846

IUPAC6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole
SMILESBrc1ccc2nc(-c3ccc(-c4ccn[nH]4)cc3)sc2c1
InChIInChI=1S/C16H10BrN3S/c17-12-5-6-14-15(9-12)21-16(19-14)11-3-1-10(2-4-11)13-7-8-18-20-13/h1-9H,(H,18,20)
InChIKeyPRZYJTGONKODMN-UHFFFAOYSA-N
MW356.25 g/mol
LogP5.12
Rot. Bonds2

About 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole

6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole (PubChem CID 67404846) has the molecular formula C16H10BrN3S and a molecular weight of 356.25 g/mol. Its IUPAC name is 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole
PubChem CID67404846
Molecular FormulaC16H10BrN3S
Molecular Weight356.25 g/mol
Exact Mass354.98
IUPAC Name6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole
SMILESBrc1ccc2nc(-c3ccc(-c4ccn[nH]4)cc3)sc2c1
InChIInChI=1S/C16H10BrN3S/c17-12-5-6-14-15(9-12)21-16(19-14)11-3-1-10(2-4-11)13-7-8-18-20-13/h1-9H,(H,18,20)
InChIKeyPRZYJTGONKODMN-UHFFFAOYSA-N
XLogP5.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.25
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2-(2,3-dihydro-1H-indol-5-yl)-1,3-benzothiazole
CID 79533596
5-(4-bromophenyl)-1H-pyrazole
CID 2735614
6-bromo-2-(1-methylpyridin-1-ium-4-yl)-1,3-benzothiazole
CID 100817889
6-bromo-2-phenyl-1,3-benzothiazole;N-methylmethanamine
CID 67438719
4-(6-bromo-1,3-benzothiazol-2-yl)-2-methylaniline;ethane
CID 142943002
2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930219
6-bromo-2-(1-ethylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
CID 102552436
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
2-(1H-pyrazol-5-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470253
6-bromo-2-(1-propylpyridin-1-ium-4-yl)-1,3-benzothiazole iodide
CID 102552437
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494
2-(6-bromo-1,3-benzothiazol-2-yl)-6-chloroaniline
CID 107050294

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole (CID 67404846) is 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole is Brc1ccc2nc(-c3ccc(-c4ccn[nH]4)cc3)sc2c1.
What is the InChIKey of 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole?
The InChIKey is PRZYJTGONKODMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3S/c17-12-5-6-14-15(9-12)21-16(19-14)11-3-1-10(2-4-11)13-7-8-18-20-13/h1-9H,(H,18,20).
What are the key properties of 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole?
6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole has a molecular weight of 356.25 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(1H-pyrazol-5-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 67404846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).