2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid

C12H15N3O2S — CID 65172647

IUPAC2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1csc(C(C)C)n1
InChIInChI=1S/C12H15N3O2S/c1-7(2)11-14-9(6-18-11)5-15-8(3)13-4-10(15)12(16)17/h4,6-7H,5H2,1-3H3,(H,16,17)
InChIKeyYPIYUIVDEXTPRH-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.52
Rot. Bonds4

About 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid

2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid (PubChem CID 65172647) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid
PubChem CID65172647
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1csc(C(C)C)n1
InChIInChI=1S/C12H15N3O2S/c1-7(2)11-14-9(6-18-11)5-15-8(3)13-4-10(15)12(16)17/h4,6-7H,5H2,1-3H3,(H,16,17)
InChIKeyYPIYUIVDEXTPRH-UHFFFAOYSA-N
XLogP2.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 61487318
3-(1H-imidazol-2-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 130604024
3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 65172636
6-oxo-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]pyridazine-3-carboxylic acid
CID 114696119
1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-one
CID 61487353
2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 65172846
2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905100
5-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]pyridine-2-carboxylic acid
CID 79793804
N-(5-methyl-2-pyridinyl)-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 39718552
2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 66139740
2-[1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]acetic acid
CID 62690788
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]pyridine-4-carboxylic acid
CID 81446500

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid (CID 65172647) is 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1csc(C(C)C)n1.
What is the InChIKey of 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid?
The InChIKey is YPIYUIVDEXTPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7(2)11-14-9(6-18-11)5-15-8(3)13-4-10(15)12(16)17/h4,6-7H,5H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid?
2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid has a molecular weight of 265.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 65172647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).