2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

C13H12BrN3S — CID 114880753

IUPAC2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCCc1nc(Nc2cccc(Br)c2C#N)sc1C
InChIInChI=1S/C13H12BrN3S/c1-3-11-8(2)18-13(16-11)17-12-6-4-5-10(14)9(12)7-15/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyOPPXHHCZPQVNKR-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.39
Rot. Bonds3

About 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile

2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 114880753) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID114880753
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCCc1nc(Nc2cccc(Br)c2C#N)sc1C
InChIInChI=1S/C13H12BrN3S/c1-3-11-8(2)18-13(16-11)17-12-6-4-5-10(14)9(12)7-15/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyOPPXHHCZPQVNKR-UHFFFAOYSA-N
XLogP4.39
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile (CID 114880753) is 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is CCc1nc(Nc2cccc(Br)c2C#N)sc1C.
What is the InChIKey of 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is OPPXHHCZPQVNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-3-11-8(2)18-13(16-11)17-12-6-4-5-10(14)9(12)7-15/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile?
2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 322.23 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 114880753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).