3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid

C10H11N3O2S — CID 89487275

IUPAC3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid
SMILESCn1cc(-c2nccs2)nc1CCC(=O)O
InChIInChI=1S/C10H11N3O2S/c1-13-6-7(10-11-4-5-16-10)12-8(13)2-3-9(14)15/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyMOSFNRAPHSOBFK-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.56
Rot. Bonds4

About 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid

3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid (PubChem CID 89487275) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid
PubChem CID89487275
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid
SMILESCn1cc(-c2nccs2)nc1CCC(=O)O
InChIInChI=1S/C10H11N3O2S/c1-13-6-7(10-11-4-5-16-10)12-8(13)2-3-9(14)15/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyMOSFNRAPHSOBFK-UHFFFAOYSA-N
XLogP1.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid (CID 89487275) is 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid is Cn1cc(-c2nccs2)nc1CCC(=O)O.
What is the InChIKey of 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid?
The InChIKey is MOSFNRAPHSOBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-13-6-7(10-11-4-5-16-10)12-8(13)2-3-9(14)15/h4-6H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid?
3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid has a molecular weight of 237.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-4-(1,3-thiazol-2-yl)imidazol-2-yl]propanoic acid is sourced from PubChem (CID 89487275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).