1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid

C9H9BrN4O2S — CID 107498313

IUPAC1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2nc(Br)cs2)cn1
InChIInChI=1S/C9H9BrN4O2S/c10-7-4-17-9(13-7)11-1-2-14-3-6(8(15)16)12-5-14/h3-5H,1-2H2,(H,11,13)(H,15,16)
InChIKeyKGGRDUDFUGDGSJ-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498313) has the molecular formula C9H9BrN4O2S and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498313
Molecular FormulaC9H9BrN4O2S
Molecular Weight317.17 g/mol
Exact Mass315.96
IUPAC Name1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2nc(Br)cs2)cn1
InChIInChI=1S/C9H9BrN4O2S/c10-7-4-17-9(13-7)11-1-2-14-3-6(8(15)16)12-5-14/h3-5H,1-2H2,(H,11,13)(H,15,16)
InChIKeyKGGRDUDFUGDGSJ-UHFFFAOYSA-N
XLogP1.91
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498453
1-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]imidazole-4-carboxylic acid
CID 107498833
1-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107499092
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
6-[(4-bromo-1,3-thiazol-2-yl)amino]hexanoic acid
CID 79400565
1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498770
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498296
1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107497874
1-[2-[(4-bromophenyl)sulfonylamino]ethyl]imidazole-4-carboxylic acid
CID 107497958
1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496776
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid (CID 107498313) is 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNc2nc(Br)cs2)cn1.
What is the InChIKey of 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is KGGRDUDFUGDGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2S/c10-7-4-17-9(13-7)11-1-2-14-3-6(8(15)16)12-5-14/h3-5H,1-2H2,(H,11,13)(H,15,16).
What are the key properties of 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 317.17 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).