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

C13H12BrN3S — CID 82703457

IUPAC2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile
SMILESCCc1nc(N)sc1Cc1ccc(Br)cc1C#N
InChIInChI=1S/C13H12BrN3S/c1-2-11-12(18-13(16)17-11)6-8-3-4-10(14)5-9(8)7-15/h3-5H,2,6H2,1H3,(H2,16,17)
InChIKeySPMDESHRVKNSJM-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.51
Rot. Bonds3

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

2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile (PubChem CID 82703457) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile
PubChem CID82703457
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile
SMILESCCc1nc(N)sc1Cc1ccc(Br)cc1C#N
InChIInChI=1S/C13H12BrN3S/c1-2-11-12(18-13(16)17-11)6-8-3-4-10(14)5-9(8)7-15/h3-5H,2,6H2,1H3,(H2,16,17)
InChIKeySPMDESHRVKNSJM-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 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile?
The IUPAC name of 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile (CID 82703457) is 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile?
The canonical SMILES for 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile is CCc1nc(N)sc1Cc1ccc(Br)cc1C#N.
What is the InChIKey of 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile?
The InChIKey is SPMDESHRVKNSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-2-11-12(18-13(16)17-11)6-8-3-4-10(14)5-9(8)7-15/h3-5H,2,6H2,1H3,(H2,16,17).
What are the key properties of 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile?
2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-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 2-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-5-bromobenzonitrile is sourced from PubChem (CID 82703457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).