N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide

C27H26FN3O3S — CID 123374088

IUPACN-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cc2c(O)n(-c3ccccc3)c(=S)n2CCc2ccccc2F)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-34-22-14-12-20(13-15-22)29-25(32)18-24-26(33)31(21-9-4-3-5-10-21)27(35)30(24)17-16-19-8-6-7-11-23(19)28/h3-15,33H,2,16-18H2,1H3,(H,29,32)
InChIKeyLNECYBLHMNZXGC-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.68
Rot. Bonds9

About N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide

N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide (PubChem CID 123374088) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide
PubChem CID123374088
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC NameN-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)Cc2c(O)n(-c3ccccc3)c(=S)n2CCc2ccccc2F)cc1
InChIInChI=1S/C27H26FN3O3S/c1-2-34-22-14-12-20(13-15-22)29-25(32)18-24-26(33)31(21-9-4-3-5-10-21)27(35)30(24)17-16-19-8-6-7-11-23(19)28/h3-15,33H,2,16-18H2,1H3,(H,29,32)
InChIKeyLNECYBLHMNZXGC-UHFFFAOYSA-N
XLogP5.68
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10246762
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3-[4-(4-Fluoro-phenoxy)-phenyl]-1-(2-hydroxy-1-methyl-2-phenyl-ethyl)-1-methyl-urea
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1-(1-Benzyl-propyl)-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 11760541
1-Benzyl-3-(4-phenoxyphenyl)thiourea
CID 892148
1-Benzyl-3-(4-ethoxyphenyl)-1-propylthiourea
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2-{1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-thioxoimidazolidin-4-yl}-N-(4-methoxyphenyl)acetamide
CID 3737003
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1134398
beta-Glucuronidase-IN-1
CID 1134402

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide (CID 123374088) is N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide is CCOc1ccc(NC(=O)Cc2c(O)n(-c3ccccc3)c(=S)n2CCc2ccccc2F)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide?
The InChIKey is LNECYBLHMNZXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-2-34-22-14-12-20(13-15-22)29-25(32)18-24-26(33)31(21-9-4-3-5-10-21)27(35)30(24)17-16-19-8-6-7-11-23(19)28/h3-15,33H,2,16-18H2,1H3,(H,29,32).
What are the key properties of N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide?
N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide has a molecular weight of 491.59 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide is sourced from PubChem (CID 123374088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).