methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate

C14H16N2O3S — CID 117225129

IUPACmethyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=S)n(C)c1Cc1ccccc1OC
InChIInChI=1S/C14H16N2O3S/c1-16-10(12(13(17)19-3)15-14(16)20)8-9-6-4-5-7-11(9)18-2/h4-7H,8H2,1-3H3,(H,15,20)
InChIKeyJGJNWPUHYBOPND-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.47
Rot. Bonds4

About methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate

methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate (PubChem CID 117225129) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate
PubChem CID117225129
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=S)n(C)c1Cc1ccccc1OC
InChIInChI=1S/C14H16N2O3S/c1-16-10(12(13(17)19-3)15-14(16)20)8-9-6-4-5-7-11(9)18-2/h4-7H,8H2,1-3H3,(H,15,20)
InChIKeyJGJNWPUHYBOPND-UHFFFAOYSA-N
XLogP2.47
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate (CID 117225129) is methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c(=S)n(C)c1Cc1ccccc1OC.
What is the InChIKey of methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate?
The InChIKey is JGJNWPUHYBOPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-16-10(12(13(17)19-3)15-14(16)20)8-9-6-4-5-7-11(9)18-2/h4-7H,8H2,1-3H3,(H,15,20).
What are the key properties of methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate?
methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methoxyphenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylate is sourced from PubChem (CID 117225129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).