3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid

C11H14N4O2S — CID 79402067

IUPAC3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCc2nccn2C)c1C(=O)O
InChIInChI=1S/C11H14N4O2S/c1-7-9(11(16)17)10(18-14-7)13-4-3-8-12-5-6-15(8)2/h5-6,13H,3-4H2,1-2H3,(H,16,17)
InChIKeyRPWGCTLTFFLCAS-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.54
Rot. Bonds5

About 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402067) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402067
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCc2nccn2C)c1C(=O)O
InChIInChI=1S/C11H14N4O2S/c1-7-9(11(16)17)10(18-14-7)13-4-3-8-12-5-6-15(8)2/h5-6,13H,3-4H2,1-2H3,(H,16,17)
InChIKeyRPWGCTLTFFLCAS-UHFFFAOYSA-N
XLogP1.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid (CID 79402067) is 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCc2nccn2C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is RPWGCTLTFFLCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-7-9(11(16)17)10(18-14-7)13-4-3-8-12-5-6-15(8)2/h5-6,13H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 266.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).