2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole

C21H15N5S — CID 29254823

IUPAC2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole
SMILESc1cc(-c2cnccn2)cc(-c2ccn(Cc3nc4ccccc4s3)n2)c1
InChIInChI=1S/C21H15N5S/c1-2-7-20-18(6-1)24-21(27-20)14-26-11-8-17(25-26)15-4-3-5-16(12-15)19-13-22-9-10-23-19/h1-13H,14H2
InChIKeyLIONKFHMYZKUMM-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.67
Rot. Bonds4

About 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole

2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole (PubChem CID 29254823) has the molecular formula C21H15N5S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole
PubChem CID29254823
Molecular FormulaC21H15N5S
Molecular Weight369.45 g/mol
Exact Mass369.10
IUPAC Name2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole
SMILESc1cc(-c2cnccn2)cc(-c2ccn(Cc3nc4ccccc4s3)n2)c1
InChIInChI=1S/C21H15N5S/c1-2-7-20-18(6-1)24-21(27-20)14-26-11-8-17(25-26)15-4-3-5-16(12-15)19-13-22-9-10-23-19/h1-13H,14H2
InChIKeyLIONKFHMYZKUMM-UHFFFAOYSA-N
XLogP4.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1,3-benzothiazole
CID 5306341
[2-(1,3-benzothiazol-2-ylmethyl)indazol-5-yl]methanol
CID 51352254
4-methoxy-2-[3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]pyrimidine
CID 28664911
2-[3-(1-ethylpyrazol-3-yl)phenyl]-1,3-thiazole
CID 29150984
2-[(4-iodopyrazol-1-yl)methyl]-1,3-benzothiazole
CID 112692363
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
3-(1-benzylpyrazol-3-yl)pyridine
CID 99964671
4,6-dimethyl-2-[3-[1-[(3-methyl-4-pyridinyl)methyl]pyrazol-3-yl]phenyl]pyrimidine
CID 29057238
2-[3-(2-pyridin-3-ylimidazol-1-yl)propyl]-1,3-benzothiazole
CID 70719180
3-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]pyridine-4-carboxamide
CID 169043311
2-(2-phenyl-4-pyridinyl)pyrazine
CID 58421040
2-[3-[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]phenyl]-1,3-thiazole
CID 29219201

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole (CID 29254823) is 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole is c1cc(-c2cnccn2)cc(-c2ccn(Cc3nc4ccccc4s3)n2)c1.
What is the InChIKey of 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is LIONKFHMYZKUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5S/c1-2-7-20-18(6-1)24-21(27-20)14-26-11-8-17(25-26)15-4-3-5-16(12-15)19-13-22-9-10-23-19/h1-13H,14H2.
What are the key properties of 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole?
2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 369.45 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 29254823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).