(5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

C27H25ClN2O3S — CID 19548485

About (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548485) has the molecular formula C27H25ClN2O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19548485
• Molecular Formula: C27H25ClN2O3S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.13
• IUPAC Name: (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1COc1ccc(Cl)cc1C
• InChI: InChI=1S/C27H25ClN2O3S/c1-17-13-22(28)10-12-24(17)33-16-21-14-19(9-11-25(21)32-3)15-23-26(31)30(27(34)29-23)18(2)20-7-5-4-6-8-20/h4-15,18H,16H2,1-3H3,(H,29,34)/b23-15-
• InChIKey: OOJDKJWIVQNPHY-HAHDFKILSA-N
• XLogP: 6.05
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (CID 19548485) is (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1COc1ccc(Cl)cc1C.

What is the InChIKey of (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is OOJDKJWIVQNPHY-HAHDFKILSA-N. The full InChI is InChI=1S/C27H25ClN2O3S/c1-17-13-22(28)10-12-24(17)33-16-21-14-19(9-11-25(21)32-3)15-23-26(31)30(27(34)29-23)18(2)20-7-5-4-6-8-20/h4-15,18H,16H2,1-3H3,(H,29,34)/b23-15-.

What are the key properties of (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 493.03 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).