(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C28H24ClN3OS — CID 44714036

About (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714036) has the molecular formula C28H24ClN3OS and a molecular weight of 486.04 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 44714036
• Molecular Formula: C28H24ClN3OS
• Molecular Weight: 486.04 g/mol
• Exact Mass: 485.13
• IUPAC Name: (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(Cc3ccccc3Cl)c12
• InChI: InChI=1S/C28H24ClN3OS/c1-3-19-11-9-14-23-21(18-31(26(19)23)17-20-10-7-8-15-24(20)29)16-25-27(33)32(28(34)30(25)2)22-12-5-4-6-13-22/h4-16,18H,3,17H2,1-2H3/b25-16-
• InChIKey: HOOKJUFDDFCPDN-XYGWBWBKSA-N
• XLogP: 6.51
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.04
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 44714036) is (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(Cc3ccccc3Cl)c12.

What is the InChIKey of (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is HOOKJUFDDFCPDN-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H24ClN3OS/c1-3-19-11-9-14-23-21(18-31(26(19)23)17-20-10-7-8-15-24(20)29)16-25-27(33)32(28(34)30(25)2)22-12-5-4-6-13-22/h4-16,18H,3,17H2,1-2H3/b25-16-.

What are the key properties of (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 486.04 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).