methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C20H22N4O6S — CID 88793274

IUPACmethyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS(=O)[C@@H]2C(N3C(=O)C(c4ccccc4)N(N=O)C3(C)C)C(=O)N2C1C(=O)OC
InChIInChI=1S/C20H22N4O6S/c1-11-10-31(29)18-15(16(25)22(18)13(11)19(27)30-4)23-17(26)14(12-8-6-5-7-9-12)24(21-28)20(23,2)3/h5-9,13-15,18H,1,10H2,2-4H3/t13?,14?,15?,18-,31?/m1/s1
InChIKeyWMMKIKLSRXEIEO-MSXBQUPASA-N
MW446.49 g/mol
LogP0.69
Rot. Bonds4

About methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 88793274) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID88793274
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Namemethyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS(=O)[C@@H]2C(N3C(=O)C(c4ccccc4)N(N=O)C3(C)C)C(=O)N2C1C(=O)OC
InChIInChI=1S/C20H22N4O6S/c1-11-10-31(29)18-15(16(25)22(18)13(11)19(27)30-4)23-17(26)14(12-8-6-5-7-9-12)24(21-28)20(23,2)3/h5-9,13-15,18H,1,10H2,2-4H3/t13?,14?,15?,18-,31?/m1/s1
InChIKeyWMMKIKLSRXEIEO-MSXBQUPASA-N
XLogP0.69
TPSA116.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 88793274) is methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS(=O)[C@@H]2C(N3C(=O)C(c4ccccc4)N(N=O)C3(C)C)C(=O)N2C1C(=O)OC.
What is the InChIKey of methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is WMMKIKLSRXEIEO-MSXBQUPASA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-11-10-31(29)18-15(16(25)22(18)13(11)19(27)30-4)23-17(26)14(12-8-6-5-7-9-12)24(21-28)20(23,2)3/h5-9,13-15,18H,1,10H2,2-4H3/t13?,14?,15?,18-,31?/m1/s1.
What are the key properties of methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 446.49 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 88793274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).