4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid

C21H22N2O2S — CID 42725662

IUPAC4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid
SMILESCCn1c(SCCCC(=O)O)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H22N2O2S/c1-2-23-20(17-12-7-4-8-13-17)19(16-10-5-3-6-11-16)22-21(23)26-15-9-14-18(24)25/h3-8,10-13H,2,9,14-15H2,1H3,(H,24,25)
InChIKeyODOWYEKVDRHAKI-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.19
Rot. Bonds8

About 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid

4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid (PubChem CID 42725662) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid
PubChem CID42725662
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid
SMILESCCn1c(SCCCC(=O)O)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H22N2O2S/c1-2-23-20(17-12-7-4-8-13-17)19(16-10-5-3-6-11-16)22-21(23)26-15-9-14-18(24)25/h3-8,10-13H,2,9,14-15H2,1H3,(H,24,25)
InChIKeyODOWYEKVDRHAKI-UHFFFAOYSA-N
XLogP5.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 5137200
4-ethyl-N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]benzamide
CID 42725819
ethyl 1-[5-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
CID 3322212
N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dimethoxybenzamide
CID 3892183
1-[2-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4236781
N-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]naphthalene-2-sulfonamide
CID 42725796
2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide
CID 5114065
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-methylbutanamide
CID 4238393
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-2-phenylbutanamide
CID 3693436
7-(2,4,5-triphenylimidazol-1-yl)heptanoic acid
CID 22916430
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-4-fluorobenzamide
CID 5137693
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-phenylprop-2-enamide
CID 4683494

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid?
The IUPAC name of 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid (CID 42725662) is 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid is CCn1c(SCCCC(=O)O)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid?
The InChIKey is ODOWYEKVDRHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-2-23-20(17-12-7-4-8-13-17)19(16-10-5-3-6-11-16)22-21(23)26-15-9-14-18(24)25/h3-8,10-13H,2,9,14-15H2,1H3,(H,24,25).
What are the key properties of 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid?
4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid has a molecular weight of 366.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 42725662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).