(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C23H21Cl3N2O4S — CID 19546263

About (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546263) has the molecular formula C23H21Cl3N2O4S and a molecular weight of 527.86 g/mol. Its IUPAC name is (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19546263
• Molecular Formula: C23H21Cl3N2O4S
• Molecular Weight: 527.86 g/mol
• Exact Mass: 526.03
• IUPAC Name: (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)cc1COc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C23H21Cl3N2O4S/c1-30-20-5-4-13(7-14(20)12-32-21-10-17(25)16(24)9-18(21)26)8-19-22(29)28(23(33)27-19)11-15-3-2-6-31-15/h4-5,7-10,15H,2-3,6,11-12H2,1H3,(H,27,33)/b19-8+
• InChIKey: JZKSIUNWAHCKEH-UFWORHAWSA-N
• XLogP: 5.47
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.86
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 19546263) is (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(CC3CCCO3)C2=O)cc1COc1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is JZKSIUNWAHCKEH-UFWORHAWSA-N. The full InChI is InChI=1S/C23H21Cl3N2O4S/c1-30-20-5-4-13(7-14(20)12-32-21-10-17(25)16(24)9-18(21)26)8-19-22(29)28(23(33)27-19)11-15-3-2-6-31-15/h4-5,7-10,15H,2-3,6,11-12H2,1H3,(H,27,33)/b19-8+.

What are the key properties of (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 527.86 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).