5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione

C17H13N5O5S — CID 43075754

IUPAC5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
SMILESCC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(Cc2nc(-c3ccsc3)no2)C1=O
InChIInChI=1S/C17H13N5O5S/c1-17(11-3-2-4-12(7-11)22(25)26)15(23)21(16(24)19-17)8-13-18-14(20-27-13)10-5-6-28-9-10/h2-7,9H,8H2,1H3,(H,19,24)
InChIKeySUKBMKCNHSOFTQ-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.67
Rot. Bonds5

About 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione

5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione (PubChem CID 43075754) has the molecular formula C17H13N5O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
PubChem CID43075754
Molecular FormulaC17H13N5O5S
Molecular Weight399.39 g/mol
Exact Mass399.06
IUPAC Name5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
SMILESCC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(Cc2nc(-c3ccsc3)no2)C1=O
InChIInChI=1S/C17H13N5O5S/c1-17(11-3-2-4-12(7-11)22(25)26)15(23)21(16(24)19-17)8-13-18-14(20-27-13)10-5-6-28-9-10/h2-7,9H,8H2,1H3,(H,19,24)
InChIKeySUKBMKCNHSOFTQ-UHFFFAOYSA-N
XLogP2.67
TPSA131.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075689
3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075788
5-methyl-5-(4-methylphenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 17445557
5-(4-chlorophenyl)-5-methyl-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 51227978
3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 39061235
5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione
CID 55604328
5-methyl-5-(3-nitrophenyl)-3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]imidazolidine-2,4-dione
CID 86992192
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 47037844
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46484776
3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 55376162
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 47094332
5-(3,4-dimethoxyphenyl)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 47094335

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione (CID 43075754) is 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione is CC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(Cc2nc(-c3ccsc3)no2)C1=O.
What is the InChIKey of 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is SUKBMKCNHSOFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S/c1-17(11-3-2-4-12(7-11)22(25)26)15(23)21(16(24)19-17)8-13-18-14(20-27-13)10-5-6-28-9-10/h2-7,9H,8H2,1H3,(H,19,24).
What are the key properties of 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione?
5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 399.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(3-nitrophenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 43075754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).