2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid

C12H11BrN2O2S — CID 177377303

IUPAC2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESNc1nc(C(=O)O)c(CCc2ccc(Br)cc2)s1
InChIInChI=1S/C12H11BrN2O2S/c13-8-4-1-7(2-5-8)3-6-9-10(11(16)17)15-12(14)18-9/h1-2,4-5H,3,6H2,(H2,14,15)(H,16,17)
InChIKeyGGRAMFDNGRNTRJ-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.97
Rot. Bonds4

About 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid

2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 177377303) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID177377303
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESNc1nc(C(=O)O)c(CCc2ccc(Br)cc2)s1
InChIInChI=1S/C12H11BrN2O2S/c13-8-4-1-7(2-5-8)3-6-9-10(11(16)17)15-12(14)18-9/h1-2,4-5H,3,6H2,(H2,14,15)(H,16,17)
InChIKeyGGRAMFDNGRNTRJ-UHFFFAOYSA-N
XLogP2.97
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid (CID 177377303) is 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid is Nc1nc(C(=O)O)c(CCc2ccc(Br)cc2)s1.
What is the InChIKey of 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GGRAMFDNGRNTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-8-4-1-7(2-5-8)3-6-9-10(11(16)17)15-12(14)18-9/h1-2,4-5H,3,6H2,(H2,14,15)(H,16,17).
What are the key properties of 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid?
2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 327.20 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 177377303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).