(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C27H20BrN3O4S — CID 126146372

About (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126146372) has the molecular formula C27H20BrN3O4S and a molecular weight of 562.45 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126146372
• Molecular Formula: C27H20BrN3O4S
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.04
• IUPAC Name: (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(CCOc3ccc4c(c3)OCO4)c3ccc(Br)cc23)NC(=S)N1c1ccccc1
• InChI: InChI=1S/C27H20BrN3O4S/c28-18-6-8-23-21(13-18)17(12-22-26(32)31(27(36)29-22)19-4-2-1-3-5-19)15-30(23)10-11-33-20-7-9-24-25(14-20)35-16-34-24/h1-9,12-15H,10-11,16H2,(H,29,36)/b22-12-
• InChIKey: CSYVCWMMXYSYPA-UUYOSTAYSA-N
• XLogP: 5.47
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126146372) is (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2cn(CCOc3ccc4c(c3)OCO4)c3ccc(Br)cc23)NC(=S)N1c1ccccc1.

What is the InChIKey of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is CSYVCWMMXYSYPA-UUYOSTAYSA-N. The full InChI is InChI=1S/C27H20BrN3O4S/c28-18-6-8-23-21(13-18)17(12-22-26(32)31(27(36)29-22)19-4-2-1-3-5-19)15-30(23)10-11-33-20-7-9-24-25(14-20)35-16-34-24/h1-9,12-15H,10-11,16H2,(H,29,36)/b22-12-.

What are the key properties of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 562.45 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126146372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).