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

C9H10N4O2S — CID 64630500

IUPAC5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCn1ccnc1CNc1scnc1C(=O)O
InChIInChI=1S/C9H10N4O2S/c1-13-3-2-10-6(13)4-11-8-7(9(14)15)12-5-16-8/h2-3,5,11H,4H2,1H3,(H,14,15)
InChIKeyOBXCHKKEXSUKDI-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.19
Rot. Bonds4

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

5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 64630500) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID64630500
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCn1ccnc1CNc1scnc1C(=O)O
InChIInChI=1S/C9H10N4O2S/c1-13-3-2-10-6(13)4-11-8-7(9(14)15)12-5-16-8/h2-3,5,11H,4H2,1H3,(H,14,15)
InChIKeyOBXCHKKEXSUKDI-UHFFFAOYSA-N
XLogP1.19
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79402452
5-(pyridin-4-ylmethylamino)-1,3-thiazole-4-carboxylic acid
CID 64630479
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
2-methyl-2-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 61220570
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973
5-(2-methylsulfanylethylamino)-1,3-thiazole-4-carboxylic acid
CID 64629683
5-(2-methoxyethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631291
2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63295889
2-amino-N-[(1-methylimidazol-2-yl)methyl]-2-thiophen-2-ylacetamide
CID 115287266
4-chloro-3-[(1-methylimidazol-2-yl)methylamino]benzoic acid
CID 82539404
3-amino-2,2,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 65266755

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 64630500) is 5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid is Cn1ccnc1CNc1scnc1C(=O)O.
What is the InChIKey of 5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OBXCHKKEXSUKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-13-3-2-10-6(13)4-11-8-7(9(14)15)12-5-16-8/h2-3,5,11H,4H2,1H3,(H,14,15).
What are the key properties of 5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 238.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylimidazol-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64630500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).