2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole

C21H11N7OS — CID 141071770

IUPAC2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole
SMILESc1cnc(-c2ccc3sc(-c4cnnnc4-c4nc5ccccc5o4)nc3c2)nc1
InChIInChI=1S/C21H11N7OS/c1-2-5-16-14(4-1)25-20(29-16)18-13(11-24-28-27-18)21-26-15-10-12(6-7-17(15)30-21)19-22-8-3-9-23-19/h1-11H
InChIKeyJBFREMXKVHDGMY-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.41
Rot. Bonds3

About 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole

2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole (PubChem CID 141071770) has the molecular formula C21H11N7OS and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole
PubChem CID141071770
Molecular FormulaC21H11N7OS
Molecular Weight409.43 g/mol
Exact Mass409.07
IUPAC Name2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole
SMILESc1cnc(-c2ccc3sc(-c4cnnnc4-c4nc5ccccc5o4)nc3c2)nc1
InChIInChI=1S/C21H11N7OS/c1-2-5-16-14(4-1)25-20(29-16)18-13(11-24-28-27-18)21-26-15-10-12(6-7-17(15)30-21)19-22-8-3-9-23-19/h1-11H
InChIKeyJBFREMXKVHDGMY-UHFFFAOYSA-N
XLogP4.41
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Vas-2870
CID 4058452
N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 72204712
1-[4-(1,3-Benzoxazol-2-yl)piperidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 8105556
N-benzyl-N-(4-ethoxybenzo[d]thiazol-2-yl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 25855594
N-(4-ethoxybenzo[d]thiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 42110514
1-Methoxy-4-methylbenzene;2-methyl-1,3-benzoxazole;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine
CID 161612024
N-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-N-methylpropan-1-amine
CID 172869028
6-(1,3-Benzoxazol-2-yl)-5-methylthieno-[2,3-d]pyrimidine
CID 134812925
5-Fluoro-2-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 133487290
N-(4-methoxybenzo[d]thiazol-2-yl)-1,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 16812733
N-(4-ethoxybenzo[d]thiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 45532342
2-{1-[(2-Pyrimidin-2-yl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}-1,3-benzoxazole
CID 132423887

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole (CID 141071770) is 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole is c1cnc(-c2ccc3sc(-c4cnnnc4-c4nc5ccccc5o4)nc3c2)nc1.
What is the InChIKey of 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole?
The InChIKey is JBFREMXKVHDGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N7OS/c1-2-5-16-14(4-1)25-20(29-16)18-13(11-24-28-27-18)21-26-15-10-12(6-7-17(15)30-21)19-22-8-3-9-23-19/h1-11H.
What are the key properties of 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole?
2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole has a molecular weight of 409.43 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141071770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).