2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole

C14H9BrN4OS — CID 1181730

IUPAC2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESBrc1c(CSc2nc3ccccc3o2)nc2ncccn12
InChIInChI=1S/C14H9BrN4OS/c15-12-10(17-13-16-6-3-7-19(12)13)8-21-14-18-9-4-1-2-5-11(9)20-14/h1-7H,8H2
InChIKeyFEKHUEMNHTTWIG-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.93
Rot. Bonds3

About 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole

2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 1181730) has the molecular formula C14H9BrN4OS and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID1181730
Molecular FormulaC14H9BrN4OS
Molecular Weight361.22 g/mol
Exact Mass359.97
IUPAC Name2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESBrc1c(CSc2nc3ccccc3o2)nc2ncccn12
InChIInChI=1S/C14H9BrN4OS/c15-12-10(17-13-16-6-3-7-19(12)13)8-21-14-18-9-4-1-2-5-11(9)20-14/h1-7H,8H2
InChIKeyFEKHUEMNHTTWIG-UHFFFAOYSA-N
XLogP3.93
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[difluoro-[(4-Methyl-Pyrimidinyl)-Thio]methyl]-Benzoxazole
CID 395772
7-(2-Benzoxazol-2-ylthioethyl)-8-bromo-3-methyl-1,3,7-trihydropurine-2,6-dione
CID 662941
2-((Imidazo[1,2-a]pyridin-2-ylmethyl)thio)benzo[d]oxazole
CID 716574
US11518767, Example 4
CID 142608603
7-(3-(benzo[d]oxazol-2-ylthio)propyl)-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 658118
2-(((6-Chloroimidazo[1,2-a]pyridin-2-yl)methyl)thio)benzo[d]oxazole
CID 658360
2-[(3-Methylimidazo[2,1-b][1,3]thiazol-6-yl)methylsulfanyl]-1,3-benzoxazole
CID 658403
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 661996
2-(((3-Chloroimidazo[1,2-a]pyridin-2-yl)methyl)thio)benzo[d]oxazole
CID 914513
2-[(5-Bromo-3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methylsulfanyl]-1,3-benzoxazole
CID 1548113
2-[(3-Bromo-5,7-dimethyl-2-imidazo[1,2-a]pyrimidinyl)methylthio]-1,3-benzoxazole
CID 3241783
2-((Imidazo[2,1-b]thiazol-6-ylmethyl)thio)benzo[d]oxazole hydrobromide
CID 6603265

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole (CID 1181730) is 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole is Brc1c(CSc2nc3ccccc3o2)nc2ncccn12.
What is the InChIKey of 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is FEKHUEMNHTTWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4OS/c15-12-10(17-13-16-6-3-7-19(12)13)8-21-14-18-9-4-1-2-5-11(9)20-14/h1-7H,8H2.
What are the key properties of 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole?
2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 361.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 1181730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).