ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate

C16H24N2O2S — CID 143290617

IUPACethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate
SMILESCCCCc1[nH]c(/C=C/C/C=C\SC)nc1C(=O)OCC
InChIInChI=1S/C16H24N2O2S/c1-4-6-10-13-15(16(19)20-5-2)18-14(17-13)11-8-7-9-12-21-3/h8-9,11-12H,4-7,10H2,1-3H3,(H,17,18)/b11-8+,12-9-
InChIKeyNVCCTLGWCDPHLP-OJOCYUAFSA-N
MW308.45 g/mol
LogP4.21
Rot. Bonds9

About ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate

ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate (PubChem CID 143290617) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate
PubChem CID143290617
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nameethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate
SMILESCCCCc1[nH]c(/C=C/C/C=C\SC)nc1C(=O)OCC
InChIInChI=1S/C16H24N2O2S/c1-4-6-10-13-15(16(19)20-5-2)18-14(17-13)11-8-7-9-12-21-3/h8-9,11-12H,4-7,10H2,1-3H3,(H,17,18)/b11-8+,12-9-
InChIKeyNVCCTLGWCDPHLP-OJOCYUAFSA-N
XLogP4.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
CID 59079325
diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
CID 10611949
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
benzyl 2-(4-ethoxycarbonyl-5-hexyl-1H-imidazol-2-yl)-5-methyl-1H-imidazole-4-carboxylate
CID 102250552
ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 135625474
ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
CID 66572243
ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 139789154
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 67024452
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-methyl-2-(2-methylsulfanylethyl)pyrimidine-4-carboxylate
CID 165445033
ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate
CID 11833650

Frequently Asked Questions

What is the IUPAC name of ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate (CID 143290617) is ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate is CCCCc1[nH]c(/C=C/C/C=C\SC)nc1C(=O)OCC.
What is the InChIKey of ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate?
The InChIKey is NVCCTLGWCDPHLP-OJOCYUAFSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-6-10-13-15(16(19)20-5-2)18-14(17-13)11-8-7-9-12-21-3/h8-9,11-12H,4-7,10H2,1-3H3,(H,17,18)/b11-8+,12-9-.
What are the key properties of ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate?
ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butyl-2-[(1E,4Z)-5-methylsulfanylpenta-1,4-dienyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 143290617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).