2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid

C11H12N4O3S — CID 66381418

IUPAC2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCn1ccnc1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H12N4O3S/c16-9(1-3-15-4-2-12-7-15)13-5-10-14-8(6-19-10)11(17)18/h2,4,6-7H,1,3,5H2,(H,13,16)(H,17,18)
InChIKeyQTAKLAHPDLYEFY-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.74
Rot. Bonds6

About 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66381418) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66381418
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCn1ccnc1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H12N4O3S/c16-9(1-3-15-4-2-12-7-15)13-5-10-14-8(6-19-10)11(17)18/h2,4,6-7H,1,3,5H2,(H,13,16)(H,17,18)
InChIKeyQTAKLAHPDLYEFY-UHFFFAOYSA-N
XLogP0.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378898
2-[(3-imidazol-1-ylpropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628813
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 113291685
2-(aminomethyl)-N-(2-imidazol-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 66376914
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
6-(3-imidazol-1-ylpropanoylamino)pyridine-2-carboxylic acid
CID 63643768
3-imidazol-1-yl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 61000051
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847

Frequently Asked Questions

What is the IUPAC name of 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66381418) is 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(CCn1ccnc1)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QTAKLAHPDLYEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c16-9(1-3-15-4-2-12-7-15)13-5-10-14-8(6-19-10)11(17)18/h2,4,6-7H,1,3,5H2,(H,13,16)(H,17,18).
What are the key properties of 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66381418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).