(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C21H19Cl2IN2O3S — CID 126044102

About (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126044102) has the molecular formula C21H19Cl2IN2O3S and a molecular weight of 577.27 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126044102
• Molecular Formula: C21H19Cl2IN2O3S
• Molecular Weight: 577.27 g/mol
• Exact Mass: 575.95
• IUPAC Name: (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)N(C)C1=S
• InChI: InChI=1S/C21H19Cl2IN2O3S/c1-4-26-20(27)17(25(2)21(26)30)8-12-7-16(24)19(18(9-12)28-3)29-11-13-5-6-14(22)10-15(13)23/h5-10H,4,11H2,1-3H3/b17-8-
• InChIKey: YFGVPSNQYXNMBF-IUXPMGMMSA-N
• XLogP: 5.61
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.27
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126044102) is (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)N(C)C1=S.

What is the InChIKey of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is YFGVPSNQYXNMBF-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H19Cl2IN2O3S/c1-4-26-20(27)17(25(2)21(26)30)8-12-7-16(24)19(18(9-12)28-3)29-11-13-5-6-14(22)10-15(13)23/h5-10H,4,11H2,1-3H3/b17-8-.

What are the key properties of (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 577.27 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126044102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).