(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H18BrN3O5S — CID 126151673

About (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126151673) has the molecular formula C23H18BrN3O5S and a molecular weight of 528.38 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126151673
• Molecular Formula: C23H18BrN3O5S
• Molecular Weight: 528.38 g/mol
• Exact Mass: 527.02
• IUPAC Name: (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CN1C(=O)/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccc(Br)cc23)C(=O)NC1=S
• InChI: InChI=1S/C23H18BrN3O5S/c1-26-22(29)17(21(28)25-23(26)33)8-13-11-27(18-4-2-14(24)9-16(13)18)6-7-30-15-3-5-19-20(10-15)32-12-31-19/h2-5,8-11H,6-7,12H2,1H3,(H,25,28,33)/b17-8-
• InChIKey: OHUNVNPZHGFMCW-IUXPMGMMSA-N
• XLogP: 3.47
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126151673) is (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccc(Br)cc23)C(=O)NC1=S.

What is the InChIKey of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is OHUNVNPZHGFMCW-IUXPMGMMSA-N. The full InChI is InChI=1S/C23H18BrN3O5S/c1-26-22(29)17(21(28)25-23(26)33)8-13-11-27(18-4-2-14(24)9-16(13)18)6-7-30-15-3-5-19-20(10-15)32-12-31-19/h2-5,8-11H,6-7,12H2,1H3,(H,25,28,33)/b17-8-.

What are the key properties of (5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-5-[[1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-bromoindol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 528.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126151673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).