2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

C12H14N4O2S — CID 84750172

IUPAC2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(c2cnc[nH]2)N2CCCC2)n1
InChIInChI=1S/C12H14N4O2S/c17-12(18)9-6-19-11(15-9)10(8-5-13-7-14-8)16-3-1-2-4-16/h5-7,10H,1-4H2,(H,13,14)(H,17,18)
InChIKeyHLULFSRWXSHGBP-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.75
Rot. Bonds4

About 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 84750172) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID84750172
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(c2cnc[nH]2)N2CCCC2)n1
InChIInChI=1S/C12H14N4O2S/c17-12(18)9-6-19-11(15-9)10(8-5-13-7-14-8)16-3-1-2-4-16/h5-7,10H,1-4H2,(H,13,14)(H,17,18)
InChIKeyHLULFSRWXSHGBP-UHFFFAOYSA-N
XLogP1.75
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688728
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-[1-(2-oxoazepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372502
2-[1-[(2-methylpiperidine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373887
2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688026
2-[1-[(3-methylpiperidine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374459
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-[(6-oxo-1H-pyrazine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374400
2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697328
2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 104914206
2-(1-acetyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 123487307
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521

Frequently Asked Questions

What is the IUPAC name of 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 84750172) is 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C(c2cnc[nH]2)N2CCCC2)n1.
What is the InChIKey of 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HLULFSRWXSHGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-12(18)9-6-19-11(15-9)10(8-5-13-7-14-8)16-3-1-2-4-16/h5-7,10H,1-4H2,(H,13,14)(H,17,18).
What are the key properties of 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 278.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-imidazol-5-yl(pyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 84750172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).