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

C27H21Cl2N3OS — CID 126141596

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

(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126141596) has the molecular formula C27H21Cl2N3OS and a molecular weight of 506.46 g/mol. Its IUPAC name is (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126141596
• Molecular Formula: C27H21Cl2N3OS
• Molecular Weight: 506.46 g/mol
• Exact Mass: 505.08
• IUPAC Name: (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3ccc(Cl)c(Cl)c3)c12
• InChI: InChI=1S/C27H21Cl2N3OS/c1-2-18-7-6-10-21-19(16-31(25(18)21)15-17-11-12-22(28)23(29)13-17)14-24-26(33)32(27(34)30-24)20-8-4-3-5-9-20/h3-14,16H,2,15H2,1H3,(H,30,34)/b24-14-
• InChIKey: YGAYVAPSFPQZFX-OYKKKHCWSA-N
• XLogP: 6.82
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
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-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126141596) is (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(Cc3ccc(Cl)c(Cl)c3)c12.

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

The InChIKey is YGAYVAPSFPQZFX-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H21Cl2N3OS/c1-2-18-7-6-10-21-19(16-31(25(18)21)15-17-11-12-22(28)23(29)13-17)14-24-26(33)32(27(34)30-24)20-8-4-3-5-9-20/h3-14,16H,2,15H2,1H3,(H,30,34)/b24-14-.

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

(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 506.46 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126141596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).