methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate

C20H17N3O2S — CID 22098739

IUPACmethyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cn(-c3ccc(C#N)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C20H17N3O2S/c1-25-19(24)11-6-14-2-7-16(8-3-14)18-13-23(20(26)22-18)17-9-4-15(12-21)5-10-17/h2-5,7-10,13H,6,11H2,1H3,(H,22,26)
InChIKeyQVWNXBDTWFXZGS-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.18
Rot. Bonds5

About methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate

methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate (PubChem CID 22098739) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate
PubChem CID22098739
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Namemethyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cn(-c3ccc(C#N)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C20H17N3O2S/c1-25-19(24)11-6-14-2-7-16(8-3-14)18-13-23(20(26)22-18)17-9-4-15(12-21)5-10-17/h2-5,7-10,13H,6,11H2,1H3,(H,22,26)
InChIKeyQVWNXBDTWFXZGS-UHFFFAOYSA-N
XLogP4.18
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.18
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 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate (CID 22098739) is methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate is COC(=O)CCc1ccc(-c2cn(-c3ccc(C#N)cc3)c(=S)[nH]2)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate?
The InChIKey is QVWNXBDTWFXZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-25-19(24)11-6-14-2-7-16(8-3-14)18-13-23(20(26)22-18)17-9-4-15(12-21)5-10-17/h2-5,7-10,13H,6,11H2,1H3,(H,22,26).
What are the key properties of methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate?
methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate has a molecular weight of 363.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylidene-1H-imidazol-5-yl]phenyl]propanoate is sourced from PubChem (CID 22098739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).