2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole

C11H5BrClN3OS — CID 114071815

IUPAC2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole
SMILESClc1ncnc(Sc2nc3ccccc3o2)c1Br
InChIInChI=1S/C11H5BrClN3OS/c12-8-9(13)14-5-15-10(8)18-11-16-6-3-1-2-4-7(6)17-11/h1-5H
InChIKeyOFYDMFHHLAGACS-UHFFFAOYSA-N
MW342.61 g/mol
LogP4.18
Rot. Bonds2

About 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole

2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole (PubChem CID 114071815) has the molecular formula C11H5BrClN3OS and a molecular weight of 342.61 g/mol. Its IUPAC name is 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole
PubChem CID114071815
Molecular FormulaC11H5BrClN3OS
Molecular Weight342.61 g/mol
Exact Mass340.90
IUPAC Name2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole
SMILESClc1ncnc(Sc2nc3ccccc3o2)c1Br
InChIInChI=1S/C11H5BrClN3OS/c12-8-9(13)14-5-15-10(8)18-11-16-6-3-1-2-4-7(6)17-11/h1-5H
InChIKeyOFYDMFHHLAGACS-UHFFFAOYSA-N
XLogP4.18
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.61
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine
CID 3564117
2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole
CID 7126225
2-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1,3-benzoxazole
CID 80971341
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidin-4-amine
CID 116798176
2-(2-chloro-6-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazole
CID 62483848
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-1H-imidazol-5-amine
CID 55011762
[2-(1,3-benzoxazol-2-ylsulfanyl)-6-chlorophenyl]methanamine
CID 55079140
4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80893034
5-chloro-2-phenylsulfanyl-1,3-benzoxazole
CID 102425567
1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]ethanone
CID 83119190
6-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpyrimidin-4-amine
CID 80892797

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole (CID 114071815) is 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole is Clc1ncnc(Sc2nc3ccccc3o2)c1Br.
What is the InChIKey of 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole?
The InChIKey is OFYDMFHHLAGACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrClN3OS/c12-8-9(13)14-5-15-10(8)18-11-16-6-3-1-2-4-7(6)17-11/h1-5H.
What are the key properties of 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole?
2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole has a molecular weight of 342.61 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-chloropyrimidin-4-yl)sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 114071815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).