4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C11H11BrN2OS — CID 119041880

IUPAC4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncccc1Br
InChIInChI=1S/C11H11BrN2OS/c1-7-9(8(2)15-14-7)6-16-11-10(12)4-3-5-13-11/h3-5H,6H2,1-2H3
InChIKeyVCJARXNUKIOQLA-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.74
Rot. Bonds3

About 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 119041880) has the molecular formula C11H11BrN2OS and a molecular weight of 299.19 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID119041880
Molecular FormulaC11H11BrN2OS
Molecular Weight299.19 g/mol
Exact Mass297.98
IUPAC Name4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1ncccc1Br
InChIInChI=1S/C11H11BrN2OS/c1-7-9(8(2)15-14-7)6-16-11-10(12)4-3-5-13-11/h3-5H,6H2,1-2H3
InChIKeyVCJARXNUKIOQLA-UHFFFAOYSA-N
XLogP3.74
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide
CID 35131480
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyrazin-2-amine
CID 106678730
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 25475060
cyclohexyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 78802072
(4-bromo-2-fluorophenyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55364108
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 34676458
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 51191560
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751130
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 47039288
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
CID 46546742
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N'-(pyridine-3-carbonyl)pyridine-3-carbohydrazide
CID 46529148
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-(2,2-dimethylpropanoylamino)phenyl]pyridine-3-carboxamide
CID 24644198

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 119041880) is 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSc1ncccc1Br.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is VCJARXNUKIOQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2OS/c1-7-9(8(2)15-14-7)6-16-11-10(12)4-3-5-13-11/h3-5H,6H2,1-2H3.
What are the key properties of 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 299.19 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 119041880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).