(5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H20N4O5S — CID 126180702

About (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126180702) has the molecular formula C27H20N4O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126180702
• Molecular Formula: C27H20N4O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.12
• IUPAC Name: (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccccc1N1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)NC1=S
• InChI: InChI=1S/C27H20N4O5S/c1-36-24-9-5-4-8-23(24)30-26(33)21(25(32)28-27(30)37)14-18-16-29(22-7-3-2-6-20(18)22)15-17-10-12-19(13-11-17)31(34)35/h2-14,16H,15H2,1H3,(H,28,32,37)/b21-14+
• InChIKey: SVPDQAPZXPIMIS-KGENOOAVSA-N
• XLogP: 4.44
• TPSA: 106.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	4.44
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126180702) is (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccccc1N1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)NC1=S.

What is the InChIKey of (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is SVPDQAPZXPIMIS-KGENOOAVSA-N. The full InChI is InChI=1S/C27H20N4O5S/c1-36-24-9-5-4-8-23(24)30-26(33)21(25(32)28-27(30)37)14-18-16-29(22-7-3-2-6-20(18)22)15-17-10-12-19(13-11-17)31(34)35/h2-14,16H,15H2,1H3,(H,28,32,37)/b21-14+.

What are the key properties of (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 512.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-methoxyphenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126180702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).