1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine

C11H10BrClN2S — CID 115568091

IUPAC1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine
SMILESCC(N)c1csc(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C11H10BrClN2S/c1-6(14)10-5-16-11(15-10)7-2-3-9(13)8(12)4-7/h2-6H,14H2,1H3
InChIKeyNILVCTGAISNGBS-UHFFFAOYSA-N
MW317.64 g/mol
LogP4.25
Rot. Bonds2

About 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine

1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine (PubChem CID 115568091) has the molecular formula C11H10BrClN2S and a molecular weight of 317.64 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine
PubChem CID115568091
Molecular FormulaC11H10BrClN2S
Molecular Weight317.64 g/mol
Exact Mass315.94
IUPAC Name1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine
SMILESCC(N)c1csc(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C11H10BrClN2S/c1-6(14)10-5-16-11(15-10)7-2-3-9(13)8(12)4-7/h2-6H,14H2,1H3
InChIKeyNILVCTGAISNGBS-UHFFFAOYSA-N
XLogP4.25
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine?
The IUPAC name of 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine (CID 115568091) is 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine.
What is the SMILES notation for 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine?
The canonical SMILES for 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine is CC(N)c1csc(-c2ccc(Cl)c(Br)c2)n1.
What is the InChIKey of 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine?
The InChIKey is NILVCTGAISNGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2S/c1-6(14)10-5-16-11(15-10)7-2-3-9(13)8(12)4-7/h2-6H,14H2,1H3.
What are the key properties of 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine?
1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine has a molecular weight of 317.64 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine is sourced from PubChem (CID 115568091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).