2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole

C17H20N4OS — CID 23276200

IUPAC2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole
SMILESCCCOc1cccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)c1
InChIInChI=1S/C17H20N4OS/c1-2-7-22-15-5-3-4-13(9-15)16-11-19-17(21-16)23-8-6-14-10-18-12-20-14/h3-5,9-12H,2,6-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyJYLNAWBZJYSTMX-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.92
Rot. Bonds8

About 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole

2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole (PubChem CID 23276200) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole
PubChem CID23276200
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole
SMILESCCCOc1cccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)c1
InChIInChI=1S/C17H20N4OS/c1-2-7-22-15-5-3-4-13(9-15)16-11-19-17(21-16)23-8-6-14-10-18-12-20-14/h3-5,9-12H,2,6-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyJYLNAWBZJYSTMX-UHFFFAOYSA-N
XLogP3.92
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole (CID 23276200) is 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole is CCCOc1cccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)c1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole?
The InChIKey is JYLNAWBZJYSTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-2-7-22-15-5-3-4-13(9-15)16-11-19-17(21-16)23-8-6-14-10-18-12-20-14/h3-5,9-12H,2,6-8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole?
2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole has a molecular weight of 328.44 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(3-propoxyphenyl)-1H-imidazole is sourced from PubChem (CID 23276200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).