(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C19H16ClN3O5S — CID 19288010

About (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288010) has the molecular formula C19H16ClN3O5S and a molecular weight of 433.87 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19288010
• Molecular Formula: C19H16ClN3O5S
• Molecular Weight: 433.87 g/mol
• Exact Mass: 433.05
• IUPAC Name: (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2/NC(=S)N(C)C2=O)cc1COc1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C19H16ClN3O5S/c1-22-18(24)15(21-19(22)29)8-11-3-5-16(27-2)12(7-11)10-28-17-6-4-13(23(25)26)9-14(17)20/h3-9H,10H2,1-2H3,(H,21,29)/b15-8+
• InChIKey: PYULQTQBOJVNQD-OVCLIPMQSA-N
• XLogP: 3.52
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.87
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 19288010) is (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(C)C2=O)cc1COc1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is PYULQTQBOJVNQD-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H16ClN3O5S/c1-22-18(24)15(21-19(22)29)8-11-3-5-16(27-2)12(7-11)10-28-17-6-4-13(23(25)26)9-14(17)20/h3-9H,10H2,1-2H3,(H,21,29)/b15-8+.

What are the key properties of (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 433.87 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).