2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C13H12BrN3S2 — CID 7150559

IUPAC2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nc(C)sc2Br)n1
InChIInChI=1S/C13H12BrN3S2/c1-7-4-8(2)16-13(10(7)5-15)18-6-11-12(14)19-9(3)17-11/h4H,6H2,1-3H3
InChIKeyXLSYQLDKNOBNGW-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.39
Rot. Bonds3

About 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 7150559) has the molecular formula C13H12BrN3S2 and a molecular weight of 354.30 g/mol. Its IUPAC name is 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID7150559
Molecular FormulaC13H12BrN3S2
Molecular Weight354.30 g/mol
Exact Mass352.97
IUPAC Name2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2nc(C)sc2Br)n1
InChIInChI=1S/C13H12BrN3S2/c1-7-4-8(2)16-13(10(7)5-15)18-6-11-12(14)19-9(3)17-11/h4H,6H2,1-3H3
InChIKeyXLSYQLDKNOBNGW-UHFFFAOYSA-N
XLogP4.39
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 7150559) is 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2nc(C)sc2Br)n1.
What is the InChIKey of 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is XLSYQLDKNOBNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S2/c1-7-4-8(2)16-13(10(7)5-15)18-6-11-12(14)19-9(3)17-11/h4H,6H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 354.30 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 7150559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).