(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H23ClN2O4S — CID 126376012

About (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126376012) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126376012
• Molecular Formula: C27H23ClN2O4S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.11
• IUPAC Name: (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C27H23ClN2O4S/c1-3-17-8-11-20(12-9-17)30-26(32)21(25(31)29-27(30)35)14-18-10-13-23(24(15-18)33-2)34-16-19-6-4-5-7-22(19)28/h4-15H,3,16H2,1-2H3,(H,29,31,35)/b21-14+
• InChIKey: WFMMHHVWYRCFGQ-KGENOOAVSA-N
• XLogP: 5.32
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126376012) is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)NC2=S)cc1.

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

The InChIKey is WFMMHHVWYRCFGQ-KGENOOAVSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-3-17-8-11-20(12-9-17)30-26(32)21(25(31)29-27(30)35)14-18-10-13-23(24(15-18)33-2)34-16-19-6-4-5-7-22(19)28/h4-15H,3,16H2,1-2H3,(H,29,31,35)/b21-14+.

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

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 507.01 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126376012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).