2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C23H24N5O5S+ — CID 53296890

IUPAC2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3c(=O)o[nH][n+]3C)C2=S)cc1
InChIInChI=1S/C23H23N5O5S/c1-3-32-17-11-9-16(10-12-17)28-21(30)18(13-20(29)24-15-7-5-4-6-8-15)27(23(28)34)14-19-22(31)33-25-26(19)2/h4-12,18H,3,13-14H2,1-2H3,(H-,24,25,29,31)/p+1
InChIKeyYQZTZBIKAIFQKB-UHFFFAOYSA-O
MW482.54 g/mol
LogP1.72
Rot. Bonds8

About 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 53296890) has the molecular formula C23H24N5O5S+ and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
PubChem CID53296890
Molecular FormulaC23H24N5O5S+
Molecular Weight482.54 g/mol
Exact Mass482.15
IUPAC Name2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3c(=O)o[nH][n+]3C)C2=S)cc1
InChIInChI=1S/C23H23N5O5S/c1-3-32-17-11-9-16(10-12-17)28-21(30)18(13-20(29)24-15-7-5-4-6-8-15)27(23(28)34)14-19-22(31)33-25-26(19)2/h4-12,18H,3,13-14H2,1-2H3,(H-,24,25,29,31)/p+1
InChIKeyYQZTZBIKAIFQKB-UHFFFAOYSA-O
XLogP1.72
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-[1-methyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 53295974
methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 53296024
(Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53297099
N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4918702
N-(4-ethoxyphenyl)-2-[(4R)-5-oxo-1-phenyl-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 41222162
N-(4-ethoxyphenyl)-2-(3-heptyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetamide
CID 5093361
N-(4-ethoxyphenyl)-2-[5-oxo-1-phenyl-2-sulfanylidene-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-yl]acetamide
CID 3646679
N-(4-ethoxyphenyl)-2-[(4R)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 26526081
N-(4-ethoxyphenyl)-2-[1-(4-methylphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4918701
2-[1-(4-chlorophenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4918703
2-[(4S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 98185367
N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 53297136

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 53296890) is 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3c(=O)o[nH][n+]3C)C2=S)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The InChIKey is YQZTZBIKAIFQKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N5O5S/c1-3-32-17-11-9-16(10-12-17)28-21(30)18(13-20(29)24-15-7-5-4-6-8-15)27(23(28)34)14-19-22(31)33-25-26(19)2/h4-12,18H,3,13-14H2,1-2H3,(H-,24,25,29,31)/p+1.
What are the key properties of 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 482.54 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 53296890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).