(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H23ClN4O5S — CID 126020305

About (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126020305) has the molecular formula C26H23ClN4O5S and a molecular weight of 539.01 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126020305
• Molecular Formula: C26H23ClN4O5S
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.11
• IUPAC Name: (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C(=O)N(c2ccc(Cl)cc2)C1=S
• InChI: InChI=1S/C26H23ClN4O5S/c1-5-28-24(32)21(25(33)30(26(28)37)19-8-6-18(27)7-9-19)13-17-12-15(2)29(16(17)3)22-11-10-20(31(34)35)14-23(22)36-4/h6-14H,5H2,1-4H3/b21-13+
• InChIKey: NQBMYLJIVWKLKG-FYJGNVAPSA-N
• XLogP: 5.23
• TPSA: 97.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126020305) is (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C(=O)N(c2ccc(Cl)cc2)C1=S.

What is the InChIKey of (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is NQBMYLJIVWKLKG-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H23ClN4O5S/c1-5-28-24(32)21(25(33)30(26(28)37)19-8-6-18(27)7-9-19)13-17-12-15(2)29(16(17)3)22-11-10-20(31(34)35)14-23(22)36-4/h6-14H,5H2,1-4H3/b21-13+.

What are the key properties of (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 539.01 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126020305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).