3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid

C14H15ClN2O2S — CID 67558611

IUPAC3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)c(Sc2cccc(Cl)c2)n1C
InChIInChI=1S/C14H15ClN2O2S/c1-9-16-12(6-7-13(18)19)14(17(9)2)20-11-5-3-4-10(15)8-11/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyLJABVCIYFOHSJD-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.55
Rot. Bonds5

About 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid

3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid (PubChem CID 67558611) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid
PubChem CID67558611
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid
SMILESCc1nc(CCC(=O)O)c(Sc2cccc(Cl)c2)n1C
InChIInChI=1S/C14H15ClN2O2S/c1-9-16-12(6-7-13(18)19)14(17(9)2)20-11-5-3-4-10(15)8-11/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyLJABVCIYFOHSJD-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid (CID 67558611) is 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid is Cc1nc(CCC(=O)O)c(Sc2cccc(Cl)c2)n1C.
What is the InChIKey of 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid?
The InChIKey is LJABVCIYFOHSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-9-16-12(6-7-13(18)19)14(17(9)2)20-11-5-3-4-10(15)8-11/h3-5,8H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid?
3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid has a molecular weight of 310.81 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)sulfanyl-1,2-dimethylimidazol-4-yl]propanoic acid is sourced from PubChem (CID 67558611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).