4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid

C13H15N3O2S — CID 114360885

IUPAC4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)n1cncc1-c1nc(C2CC2)c(C(=O)O)s1
InChIInChI=1S/C13H15N3O2S/c1-7(2)16-6-14-5-9(16)12-15-10(8-3-4-8)11(19-12)13(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeySMHGDTGRYIDOQP-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.16
Rot. Bonds4

About 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid

4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360885) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360885
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)n1cncc1-c1nc(C2CC2)c(C(=O)O)s1
InChIInChI=1S/C13H15N3O2S/c1-7(2)16-6-14-5-9(16)12-15-10(8-3-4-8)11(19-12)13(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeySMHGDTGRYIDOQP-UHFFFAOYSA-N
XLogP3.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-2-(3-methylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360260
4-cyclopropyl-2-(1,3-thiazol-5-yl)-1,3-thiazole-5-carboxylic acid
CID 114360208
4-cyclopropyl-2-(1-methylpyrazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 114360155
4-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98019165
4-cyclopropyl-2-(3,5-difluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 114360248
4-cyclopropyl-2-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82488839
4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98028668
4-cyclopropyl-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920329
ethyl 5-methyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-4-carboxylate
CID 116526058
4-cyclopropyl-2-(1-piperazin-1-ylethyl)-1,3-thiazole-5-carboxylic acid
CID 114358774
2-(3-chlorophenyl)-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 98022837
4-cyclopropyl-2-(5-ethylfuran-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114360827

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid (CID 114360885) is 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid is CC(C)n1cncc1-c1nc(C2CC2)c(C(=O)O)s1.
What is the InChIKey of 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is SMHGDTGRYIDOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-7(2)16-6-14-5-9(16)12-15-10(8-3-4-8)11(19-12)13(17)18/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid?
4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(3-propan-2-ylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).