N-(4-acetylphenyl)-2-[1-methyl-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

C25H26N6O6S2 — CID 53297260

IUPACN-(4-acetylphenyl)-2-[1-methyl-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
SMILESCC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2/c(=N/S(=O)(=O)c3ccc(C)cc3)o[n-][n+]2C)cc1
InChIInChI=1S/C25H26N6O6S2/c1-15-5-11-19(12-6-15)39(35,36)27-23-21(30(4)28-37-23)14-31-20(24(34)29(3)25(31)38)13-22(33)26-18-9-7-17(8-10-18)16(2)32/h5-12,20H,13-14H2,1-4H3,(H,26,33)/b27-23-
InChIKeyFDCNMXXLJWQYJI-VYIQYICTSA-N
MW570.65 g/mol
LogP0.82
Rot. Bonds8

About N-(4-acetylphenyl)-2-[1-methyl-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

N-(4-acetylphenyl)-2-[1-methyl-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 (PubChem CID 53297260) has the molecular formula C25H26N6O6S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[1-methyl-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.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[1-methyl-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
PubChem CID53297260
Molecular FormulaC25H26N6O6S2
Molecular Weight570.65 g/mol
Exact Mass570.14
IUPAC NameN-(4-acetylphenyl)-2-[1-methyl-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
SMILESCC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2/c(=N/S(=O)(=O)c3ccc(C)cc3)o[n-][n+]2C)cc1
InChIInChI=1S/C25H26N6O6S2/c1-15-5-11-19(12-6-15)39(35,36)27-23-21(30(4)28-37-23)14-31-20(24(34)29(3)25(31)38)13-22(33)26-18-9-7-17(8-10-18)16(2)32/h5-12,20H,13-14H2,1-4H3,(H,26,33)/b27-23-
InChIKeyFDCNMXXLJWQYJI-VYIQYICTSA-N
XLogP0.82
TPSA147.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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
N-(4-chlorophenyl)-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 53297146
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-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 53297268
N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide
CID 53297196
N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide
CID 53297132
4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296034
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
(Z)-N-[4-[[5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53297122
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736
(Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53297120
4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296913
ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 1265206

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[1-methyl-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?
The IUPAC name of N-(4-acetylphenyl)-2-[1-methyl-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 53297260) is N-(4-acetylphenyl)-2-[1-methyl-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.
What is the SMILES notation for N-(4-acetylphenyl)-2-[1-methyl-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?
The canonical SMILES for N-(4-acetylphenyl)-2-[1-methyl-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 is CC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2/c(=N/S(=O)(=O)c3ccc(C)cc3)o[n-][n+]2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[1-methyl-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?
The InChIKey is FDCNMXXLJWQYJI-VYIQYICTSA-N. The full InChI is InChI=1S/C25H26N6O6S2/c1-15-5-11-19(12-6-15)39(35,36)27-23-21(30(4)28-37-23)14-31-20(24(34)29(3)25(31)38)13-22(33)26-18-9-7-17(8-10-18)16(2)32/h5-12,20H,13-14H2,1-4H3,(H,26,33)/b27-23-.
What are the key properties of N-(4-acetylphenyl)-2-[1-methyl-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?
N-(4-acetylphenyl)-2-[1-methyl-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 has a molecular weight of 570.65 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[1-methyl-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 is sourced from PubChem (CID 53297260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).