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

C10H12N4O2S — CID 79402452

IUPAC3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCc2nccn2C)c1C(=O)O
InChIInChI=1S/C10H12N4O2S/c1-6-8(10(15)16)9(17-13-6)12-5-7-11-3-4-14(7)2/h3-4,12H,5H2,1-2H3,(H,15,16)
InChIKeyULPGBDYJBOIXQN-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.50
Rot. Bonds4

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

3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402452) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402452
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCc2nccn2C)c1C(=O)O
InChIInChI=1S/C10H12N4O2S/c1-6-8(10(15)16)9(17-13-6)12-5-7-11-3-4-14(7)2/h3-4,12H,5H2,1-2H3,(H,15,16)
InChIKeyULPGBDYJBOIXQN-UHFFFAOYSA-N
XLogP1.50
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 64630500
3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401995
3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401986
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79401907
3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid
CID 81173910
4-ethylsulfonyl-5-N-[(1-methylimidazol-2-yl)methyl]-1,2-thiazole-3,5-diamine
CID 103361210
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
3-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrazin-2-amine
CID 83062959
5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590
5-N-[(1-methylimidazol-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 103361217
3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
CID 79402917

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid (CID 79402452) is 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCc2nccn2C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is ULPGBDYJBOIXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-6-8(10(15)16)9(17-13-6)12-5-7-11-3-4-14(7)2/h3-4,12H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 252.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).