(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C19H17N3O3S — CID 26492936

IUPAC(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc(N2C(=O)/C(=C\c3ccc(C)c([N+](=O)[O-])c3)NC2=S)c1
InChIInChI=1S/C19H17N3O3S/c1-3-13-5-4-6-15(9-13)21-18(23)16(20-19(21)26)10-14-8-7-12(2)17(11-14)22(24)25/h4-11H,3H2,1-2H3,(H,20,26)/b16-10+
InChIKeyQYMHCZRHWHMGIP-MHWRWJLKSA-N
MW367.43 g/mol
LogP3.73
Rot. Bonds4

About (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 26492936) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID26492936
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc(N2C(=O)/C(=C\c3ccc(C)c([N+](=O)[O-])c3)NC2=S)c1
InChIInChI=1S/C19H17N3O3S/c1-3-13-5-4-6-15(9-13)21-18(23)16(20-19(21)26)10-14-8-7-12(2)17(11-14)22(24)25/h4-11H,3H2,1-2H3,(H,20,26)/b16-10+
InChIKeyQYMHCZRHWHMGIP-MHWRWJLKSA-N
XLogP3.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 26492936) is (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCc1cccc(N2C(=O)/C(=C\c3ccc(C)c([N+](=O)[O-])c3)NC2=S)c1.
What is the InChIKey of (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QYMHCZRHWHMGIP-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-3-13-5-4-6-15(9-13)21-18(23)16(20-19(21)26)10-14-8-7-12(2)17(11-14)22(24)25/h4-11H,3H2,1-2H3,(H,20,26)/b16-10+.
What are the key properties of (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 367.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 26492936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).