5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

C10H12N4O2S — CID 79402619

IUPAC5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCn2ccnc2)c1C(=O)O
InChIInChI=1S/C10H12N4O2S/c1-7-8(10(15)16)9(17-13-7)12-3-5-14-4-2-11-6-14/h2,4,6,12H,3,5H2,1H3,(H,15,16)
InChIKeyHOSJFFKXRDMJPC-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.46
Rot. Bonds5

About 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402619) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402619
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCn2ccnc2)c1C(=O)O
InChIInChI=1S/C10H12N4O2S/c1-7-8(10(15)16)9(17-13-7)12-3-5-14-4-2-11-6-14/h2,4,6,12H,3,5H2,1H3,(H,15,16)
InChIKeyHOSJFFKXRDMJPC-UHFFFAOYSA-N
XLogP1.46
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402619) is 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCn2ccnc2)c1C(=O)O.
What is the InChIKey of 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is HOSJFFKXRDMJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-7-8(10(15)16)9(17-13-7)12-3-5-14-4-2-11-6-14/h2,4,6,12H,3,5H2,1H3,(H,15,16).
What are the key properties of 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 252.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).