3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate

C22H21N5O4S — CID 53296871

IUPAC3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate
SMILESCc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2c([O-])on[n+]2C)cc1
InChIInChI=1S/C22H21N5O4S/c1-14-8-10-15(11-9-14)23-19(28)12-17-20(29)27(16-6-4-3-5-7-16)22(32)26(17)13-18-21(30)31-24-25(18)2/h3-11,17H,12-13H2,1-2H3,(H-,23,24,28,30)
InChIKeyJHQGGVXCJMYBQD-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.41
Rot. Bonds6

About 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate

3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate (PubChem CID 53296871) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate
PubChem CID53296871
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate
SMILESCc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2c([O-])on[n+]2C)cc1
InChIInChI=1S/C22H21N5O4S/c1-14-8-10-15(11-9-14)23-19(28)12-17-20(29)27(16-6-4-3-5-7-16)22(32)26(17)13-18-21(30)31-24-25(18)2/h3-11,17H,12-13H2,1-2H3,(H-,23,24,28,30)
InChIKeyJHQGGVXCJMYBQD-UHFFFAOYSA-N
XLogP1.41
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate (CID 53296871) is 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate is Cc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2c([O-])on[n+]2C)cc1.
What is the InChIKey of 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate?
The InChIKey is JHQGGVXCJMYBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-14-8-10-15(11-9-14)23-19(28)12-17-20(29)27(16-6-4-3-5-7-16)22(32)26(17)13-18-21(30)31-24-25(18)2/h3-11,17H,12-13H2,1-2H3,(H-,23,24,28,30).
What are the key properties of 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate?
3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate has a molecular weight of 451.51 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).