methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate

C21H19N3O2S — CID 22098296

IUPACmethyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2cc(-c3ccc(C#N)cc3)n(C)c2=S)cc1
InChIInChI=1S/C21H19N3O2S/c1-23-19(17-8-3-16(13-22)4-9-17)14-24(21(23)27)18-10-5-15(6-11-18)7-12-20(25)26-2/h3-6,8-11,14H,7,12H2,1-2H3
InChIKeyJAFRHWMZDGHGJW-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.19
Rot. Bonds5

About methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate

methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate (PubChem CID 22098296) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate
PubChem CID22098296
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Namemethyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2cc(-c3ccc(C#N)cc3)n(C)c2=S)cc1
InChIInChI=1S/C21H19N3O2S/c1-23-19(17-8-3-16(13-22)4-9-17)14-24(21(23)27)18-10-5-15(6-11-18)7-12-20(25)26-2/h3-6,8-11,14H,7,12H2,1-2H3
InChIKeyJAFRHWMZDGHGJW-UHFFFAOYSA-N
XLogP4.19
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate (CID 22098296) is methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate is COC(=O)CCc1ccc(-n2cc(-c3ccc(C#N)cc3)n(C)c2=S)cc1.
What is the InChIKey of methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate?
The InChIKey is JAFRHWMZDGHGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-23-19(17-8-3-16(13-22)4-9-17)14-24(21(23)27)18-10-5-15(6-11-18)7-12-20(25)26-2/h3-6,8-11,14H,7,12H2,1-2H3.
What are the key properties of methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate?
methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate has a molecular weight of 377.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(4-cyanophenyl)-3-methyl-2-sulfanylideneimidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 22098296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).