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

C13H12BrN3S — CID 114002062

IUPAC4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile
SMILESCCc1nc(N)sc1Cc1ccc(C#N)cc1Br
InChIInChI=1S/C13H12BrN3S/c1-2-11-12(18-13(16)17-11)6-9-4-3-8(7-15)5-10(9)14/h3-5H,2,6H2,1H3,(H2,16,17)
InChIKeyMEMDOTQRAJYYNL-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.51
Rot. Bonds3

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

4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile (PubChem CID 114002062) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile
PubChem CID114002062
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile
SMILESCCc1nc(N)sc1Cc1ccc(C#N)cc1Br
InChIInChI=1S/C13H12BrN3S/c1-2-11-12(18-13(16)17-11)6-9-4-3-8(7-15)5-10(9)14/h3-5H,2,6H2,1H3,(H2,16,17)
InChIKeyMEMDOTQRAJYYNL-UHFFFAOYSA-N
XLogP3.51
TPSA62.70 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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile?
The IUPAC name of 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile (CID 114002062) is 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile?
The canonical SMILES for 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile is CCc1nc(N)sc1Cc1ccc(C#N)cc1Br.
What is the InChIKey of 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile?
The InChIKey is MEMDOTQRAJYYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-2-11-12(18-13(16)17-11)6-9-4-3-8(7-15)5-10(9)14/h3-5H,2,6H2,1H3,(H2,16,17).
What are the key properties of 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile?
4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile has a molecular weight of 322.23 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-bromobenzonitrile is sourced from PubChem (CID 114002062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).